4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine

C24H30F3N9O2 — CID 91441660

IUPAC4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine
SMILESCc1c(CNC2CCC(CNc3nc(N)nc(Cc4cnccc4C(F)(F)F)c3[N+](=O)[O-])CC2)cnn1C
InChIInChI=1S/C24H30F3N9O2/c1-14-17(13-32-35(14)2)12-30-18-5-3-15(4-6-18)10-31-22-21(36(37)38)20(33-23(28)34-22)9-16-11-29-8-7-19(16)24(25,26)27/h7-8,11,13,15,18,30H,3-6,9-10,12H2,1-2H3,(H3,28,31,33,34)
InChIKeyIKTJBVIEGVHLDR-UHFFFAOYSA-N
MW533.56 g/mol
LogP3.77
Rot. Bonds9

About 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine

4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine (PubChem CID 91441660) has the molecular formula C24H30F3N9O2 and a molecular weight of 533.56 g/mol. Its IUPAC name is 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine
PubChem CID91441660
Molecular FormulaC24H30F3N9O2
Molecular Weight533.56 g/mol
Exact Mass533.25
IUPAC Name4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine
SMILESCc1c(CNC2CCC(CNc3nc(N)nc(Cc4cnccc4C(F)(F)F)c3[N+](=O)[O-])CC2)cnn1C
InChIInChI=1S/C24H30F3N9O2/c1-14-17(13-32-35(14)2)12-30-18-5-3-15(4-6-18)10-31-22-21(36(37)38)20(33-23(28)34-22)9-16-11-29-8-7-19(16)24(25,26)27/h7-8,11,13,15,18,30H,3-6,9-10,12H2,1-2H3,(H3,28,31,33,34)
InChIKeyIKTJBVIEGVHLDR-UHFFFAOYSA-N
XLogP3.77
TPSA149.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine (CID 91441660) is 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine is Cc1c(CNC2CCC(CNc3nc(N)nc(Cc4cnccc4C(F)(F)F)c3[N+](=O)[O-])CC2)cnn1C.
What is the InChIKey of 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is IKTJBVIEGVHLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N9O2/c1-14-17(13-32-35(14)2)12-30-18-5-3-15(4-6-18)10-31-22-21(36(37)38)20(33-23(28)34-22)9-16-11-29-8-7-19(16)24(25,26)27/h7-8,11,13,15,18,30H,3-6,9-10,12H2,1-2H3,(H3,28,31,33,34).
What are the key properties of 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine?
4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 533.56 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 91441660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).