3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzamide;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-piperidin-1-ylphenyl)methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;trans-(2R,5R)-2-amino-5-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-one

C80H103F6N29O12 — CID 158088118

IUPAC3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzamide;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-piperidin-1-ylphenyl)methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;trans-(2R,5R)-2-amino-5-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-one
SMILESNC(=O)CNC1CCC(CNc2nc(NCc3cnccc3C(F)(F)F)ncc2[N+](=O)[O-])CC1.NC(=O)c1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1.NC1CCC(CNc2nc(NCc3ccccc3N3CCCCC3)ncc2[N+](=O)[O-])CC1.N[C@@H]1CC[C@@H](CNc2nc(NCc3cnccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1=O
InChIInChI=1S/C23H33N7O2.C20H25F3N8O3.C19H25N7O3.C18H20F3N7O4/c24-19-10-8-17(9-11-19)14-25-22-21(30(31)32)16-27-23(28-22)26-15-18-6-2-3-7-20(18)29-12-4-1-5-13-29;21-20(22,23)15-5-6-25-8-13(15)9-28-19-29-10-16(31(33)34)18(30-19)27-7-12-1-3-14(4-2-12)26-11-17(24)32;20-15-6-4-12(5-7-15)9-22-18-16(26(28)29)11-24-19(25-18)23-10-13-2-1-3-14(8-13)17(21)27;19-18(20,21)32-15-3-4-23-7-11(15)8-25-17-26-9-13(28(30)31)16(27-17)24-6-10-1-2-12(22)14(29)5-10/h2-3,6-7,16-17,19H,1,4-5,8-15,24H2,(H2,25,26,27,28);5-6,8,10,12,14,26H,1-4,7,9,11H2,(H2,24,32)(H2,27,28,29,30);1-3,8,11-12,15H,4-7,9-10,20H2,(H2,21,27)(H2,22,23,24,25);3-4,7,9-10,12H,1-2,5-6,8,22H2,(H2,24,25,26,27)/t;;;10-,12-/m...1/s1
InChIKeyFNTMXPJHVXYLSU-FMCIXBNMSA-N
MW1776.88 g/mol
LogP10.80
Rot. Bonds34

About 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzamide;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-piperidin-1-ylphenyl)methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;trans-(2R,5R)-2-amino-5-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-one

3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzamide;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-piperidin-1-ylphenyl)methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;trans-(2R,5R)-2-amino-5-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-one (PubChem CID 158088118) has the molecular formula C80H103F6N29O12 and a molecular weight of 1776.88 g/mol. Its IUPAC name is 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzamide;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-piperidin-1-ylphenyl)methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;trans-(2R,5R)-2-amino-5-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzamide;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-piperidin-1-ylphenyl)methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;trans-(2R,5R)-2-amino-5-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-one
PubChem CID158088118
Molecular FormulaC80H103F6N29O12
Molecular Weight1776.88 g/mol
Exact Mass1775.82
IUPAC Name3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzamide;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-piperidin-1-ylphenyl)methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;trans-(2R,5R)-2-amino-5-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-one
SMILESNC(=O)CNC1CCC(CNc2nc(NCc3cnccc3C(F)(F)F)ncc2[N+](=O)[O-])CC1.NC(=O)c1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1.NC1CCC(CNc2nc(NCc3ccccc3N3CCCCC3)ncc2[N+](=O)[O-])CC1.N[C@@H]1CC[C@@H](CNc2nc(NCc3cnccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1=O
InChIInChI=1S/C23H33N7O2.C20H25F3N8O3.C19H25N7O3.C18H20F3N7O4/c24-19-10-8-17(9-11-19)14-25-22-21(30(31)32)16-27-23(28-22)26-15-18-6-2-3-7-20(18)29-12-4-1-5-13-29;21-20(22,23)15-5-6-25-8-13(15)9-28-19-29-10-16(31(33)34)18(30-19)27-7-12-1-3-14(4-2-12)26-11-17(24)32;20-15-6-4-12(5-7-15)9-22-18-16(26(28)29)11-24-19(25-18)23-10-13-2-1-3-14(8-13)17(21)27;19-18(20,21)32-15-3-4-23-7-11(15)8-25-17-26-9-13(28(30)31)16(27-17)24-6-10-1-2-12(22)14(29)5-10/h2-3,6-7,16-17,19H,1,4-5,8-15,24H2,(H2,25,26,27,28);5-6,8,10,12,14,26H,1-4,7,9,11H2,(H2,24,32)(H2,27,28,29,30);1-3,8,11-12,15H,4-7,9-10,20H2,(H2,21,27)(H2,22,23,24,25);3-4,7,9-10,12H,1-2,5-6,8,22H2,(H2,24,25,26,27)/t;;;10-,12-/m...1/s1
InChIKeyFNTMXPJHVXYLSU-FMCIXBNMSA-N
XLogP10.80
TPSA603.51 Ų
H-Bond Donors14
H-Bond Acceptors35
Rotatable Bonds34
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001776.88
LogP ≤ 510.80
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzamide;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-piperidin-1-ylphenyl)methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;trans-(2R,5R)-2-amino-5-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-one with MolForge

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Related Compounds

N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-2-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide
CID 159183500
4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(quinolin-4-ylmethyl)pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;bis(2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanone)
CID 160756491
(1R,2S,5S)-2-amino-5-[[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol;3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzamide;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-piperidin-1-ylphenyl)methyl]pyrimidine-2,4-diamine;(1R,2S,5S)-2-amino-5-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 161869759
4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;(2S)-N,N-dimethyl-1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide;bis((2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanamide)
CID 161894868
3-[4-[1-[2-[4-[5-[[4-(2-Acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 170182072

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzamide;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-piperidin-1-ylphenyl)methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;trans-(2R,5R)-2-amino-5-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-one?
The IUPAC name of 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzamide;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-piperidin-1-ylphenyl)methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;trans-(2R,5R)-2-amino-5-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-one (CID 158088118) is 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzamide;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-piperidin-1-ylphenyl)methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;trans-(2R,5R)-2-amino-5-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-one.
What is the SMILES notation for 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzamide;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-piperidin-1-ylphenyl)methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;trans-(2R,5R)-2-amino-5-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-one?
The canonical SMILES for 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzamide;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-piperidin-1-ylphenyl)methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;trans-(2R,5R)-2-amino-5-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-one is NC(=O)CNC1CCC(CNc2nc(NCc3cnccc3C(F)(F)F)ncc2[N+](=O)[O-])CC1.NC(=O)c1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1.NC1CCC(CNc2nc(NCc3ccccc3N3CCCCC3)ncc2[N+](=O)[O-])CC1.N[C@@H]1CC[C@@H](CNc2nc(NCc3cnccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1=O.
What is the InChIKey of 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzamide;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-piperidin-1-ylphenyl)methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;trans-(2R,5R)-2-amino-5-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-one?
The InChIKey is FNTMXPJHVXYLSU-FMCIXBNMSA-N. The full InChI is InChI=1S/C23H33N7O2.C20H25F3N8O3.C19H25N7O3.C18H20F3N7O4/c24-19-10-8-17(9-11-19)14-25-22-21(30(31)32)16-27-23(28-22)26-15-18-6-2-3-7-20(18)29-12-4-1-5-13-29;21-20(22,23)15-5-6-25-8-13(15)9-28-19-29-10-16(31(33)34)18(30-19)27-7-12-1-3-14(4-2-12)26-11-17(24)32;20-15-6-4-12(5-7-15)9-22-18-16(26(28)29)11-24-19(25-18)23-10-13-2-1-3-14(8-13)17(21)27;19-18(20,21)32-15-3-4-23-7-11(15)8-25-17-26-9-13(28(30)31)16(27-17)24-6-10-1-2-12(22)14(29)5-10/h2-3,6-7,16-17,19H,1,4-5,8-15,24H2,(H2,25,26,27,28);5-6,8,10,12,14,26H,1-4,7,9,11H2,(H2,24,32)(H2,27,28,29,30);1-3,8,11-12,15H,4-7,9-10,20H2,(H2,21,27)(H2,22,23,24,25);3-4,7,9-10,12H,1-2,5-6,8,22H2,(H2,24,25,26,27)/t;;;10-,12-/m...1/s1.
What are the key properties of 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzamide;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-piperidin-1-ylphenyl)methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;trans-(2R,5R)-2-amino-5-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-one?
3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzamide;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-piperidin-1-ylphenyl)methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;trans-(2R,5R)-2-amino-5-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-one has a molecular weight of 1776.88 g/mol, XLogP of 10.80, 34 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzamide;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-piperidin-1-ylphenyl)methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;trans-(2R,5R)-2-amino-5-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-one is sourced from PubChem (CID 158088118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).