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

C44H59F3N14O6 — CID 87791836

IUPAC4-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
SMILESCN(C)C(=O)[C@@H]1CCCN1C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.Cc1ncccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1
InChIInChI=1S/C26H34F3N7O4.C18H25N7O2/c1-34(2)24(37)20-7-5-13-35(20)19-11-9-17(10-12-19)14-30-23-21(36(38)39)16-32-25(33-23)31-15-18-6-3-4-8-22(18)40-26(27,28)29;1-12-14(3-2-8-20-12)10-22-18-23-11-16(25(26)27)17(24-18)21-9-13-4-6-15(19)7-5-13/h3-4,6,8,16-17,19-20H,5,7,9-15H2,1-2H3,(H2,30,31,32,33);2-3,8,11,13,15H,4-7,9-10,19H2,1H3,(H2,21,22,23,24)/t17?,19?,20-;/m0./s1
InChIKeyHWOLZPJOVPDZNJ-JWMFLGOCSA-N
MW937.04 g/mol
LogP7.05
Rot. Bonds17

About 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

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 (PubChem CID 87791836) has the molecular formula C44H59F3N14O6 and a molecular weight of 937.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID87791836
Molecular FormulaC44H59F3N14O6
Molecular Weight937.04 g/mol
Exact Mass936.47
IUPAC Name4-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
SMILESCN(C)C(=O)[C@@H]1CCCN1C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.Cc1ncccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1
InChIInChI=1S/C26H34F3N7O4.C18H25N7O2/c1-34(2)24(37)20-7-5-13-35(20)19-11-9-17(10-12-19)14-30-23-21(36(38)39)16-32-25(33-23)31-15-18-6-3-4-8-22(18)40-26(27,28)29;1-12-14(3-2-8-20-12)10-22-18-23-11-16(25(26)27)17(24-18)21-9-13-4-6-15(19)7-5-13/h3-4,6,8,16-17,19-20H,5,7,9-15H2,1-2H3,(H2,30,31,32,33);2-3,8,11,13,15H,4-7,9-10,19H2,1H3,(H2,21,22,23,24)/t17?,19?,20-;/m0./s1
InChIKeyHWOLZPJOVPDZNJ-JWMFLGOCSA-N
XLogP7.05
TPSA257.65 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.04
LogP ≤ 57.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 87791836) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)[C@@H]1CCCN1C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.Cc1ncccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.
What is the InChIKey of 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?
The InChIKey is HWOLZPJOVPDZNJ-JWMFLGOCSA-N. The full InChI is InChI=1S/C26H34F3N7O4.C18H25N7O2/c1-34(2)24(37)20-7-5-13-35(20)19-11-9-17(10-12-19)14-30-23-21(36(38)39)16-32-25(33-23)31-15-18-6-3-4-8-22(18)40-26(27,28)29;1-12-14(3-2-8-20-12)10-22-18-23-11-16(25(26)27)17(24-18)21-9-13-4-6-15(19)7-5-13/h3-4,6,8,16-17,19-20H,5,7,9-15H2,1-2H3,(H2,30,31,32,33);2-3,8,11,13,15H,4-7,9-10,19H2,1H3,(H2,21,22,23,24)/t17?,19?,20-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 937.04 g/mol, XLogP of 7.05, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87791836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).