6-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol

C66H88F9N19O11 — CID 87678215

IUPAC6-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol
SMILESCC(CO)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.C[C@@H](CO)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.NCCCNC1CCC(Cc2nc(NCc3ccccc3OC(F)(F)F)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H30F3N7O3.2C22H29F3N6O4/c23-22(24,25)35-18-5-2-1-4-15(18)13-29-21-30-17(19(32(33)34)20(27)31-21)12-14-6-8-16(9-7-14)28-11-3-10-26;2*1-14(13-32)29-17-8-6-15(7-9-17)10-26-20-18(31(33)34)12-28-21(30-20)27-11-16-4-2-3-5-19(16)35-22(23,24)25/h1-2,4-5,14,16,28H,3,6-13,26H2,(H3,27,29,30,31);2*2-5,12,14-15,17,29,32H,6-11,13H2,1H3,(H2,26,27,28,30)/t;14-,15?,17?;/m.0./s1
InChIKeySMDGXQMJJYZSIP-PRZMYGBISA-N
MW1494.53 g/mol
LogP11.19
Rot. Bonds33

About 6-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol

6-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol (PubChem CID 87678215) has the molecular formula C66H88F9N19O11 and a molecular weight of 1494.53 g/mol. Its IUPAC name is 6-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol.

Molecular Properties

Compound Name6-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol
PubChem CID87678215
Molecular FormulaC66H88F9N19O11
Molecular Weight1494.53 g/mol
Exact Mass1493.68
IUPAC Name6-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol
SMILESCC(CO)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.C[C@@H](CO)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.NCCCNC1CCC(Cc2nc(NCc3ccccc3OC(F)(F)F)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H30F3N7O3.2C22H29F3N6O4/c23-22(24,25)35-18-5-2-1-4-15(18)13-29-21-30-17(19(32(33)34)20(27)31-21)12-14-6-8-16(9-7-14)28-11-3-10-26;2*1-14(13-32)29-17-8-6-15(7-9-17)10-26-20-18(31(33)34)12-28-21(30-20)27-11-16-4-2-3-5-19(16)35-22(23,24)25/h1-2,4-5,14,16,28H,3,6-13,26H2,(H3,27,29,30,31);2*2-5,12,14-15,17,29,32H,6-11,13H2,1H3,(H2,26,27,28,30)/t;14-,15?,17?;/m.0./s1
InChIKeySMDGXQMJJYZSIP-PRZMYGBISA-N
XLogP11.19
TPSA423.19 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds33
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001494.53
LogP ≤ 511.19
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 6-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol?
The IUPAC name of 6-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol (CID 87678215) is 6-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol.
What is the SMILES notation for 6-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol?
The canonical SMILES for 6-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol is CC(CO)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.C[C@@H](CO)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.NCCCNC1CCC(Cc2nc(NCc3ccccc3OC(F)(F)F)nc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol?
The InChIKey is SMDGXQMJJYZSIP-PRZMYGBISA-N. The full InChI is InChI=1S/C22H30F3N7O3.2C22H29F3N6O4/c23-22(24,25)35-18-5-2-1-4-15(18)13-29-21-30-17(19(32(33)34)20(27)31-21)12-14-6-8-16(9-7-14)28-11-3-10-26;2*1-14(13-32)29-17-8-6-15(7-9-17)10-26-20-18(31(33)34)12-28-21(30-20)27-11-16-4-2-3-5-19(16)35-22(23,24)25/h1-2,4-5,14,16,28H,3,6-13,26H2,(H3,27,29,30,31);2*2-5,12,14-15,17,29,32H,6-11,13H2,1H3,(H2,26,27,28,30)/t;14-,15?,17?;/m.0./s1.
What are the key properties of 6-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol?
6-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol has a molecular weight of 1494.53 g/mol, XLogP of 11.19, 33 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol is sourced from PubChem (CID 87678215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).