6-[[(1R)-2-aminocyclohexyl]-methylamino]-2-[[5-(3-aminophenyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carboxamide

C24H28FN7O — CID 68612196

IUPAC6-[[(1R)-2-aminocyclohexyl]-methylamino]-2-[[5-(3-aminophenyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carboxamide
SMILESCN(c1nc(Nc2cncc(-c3cccc(N)c3)c2)c(C(N)=O)cc1F)[C@@H]1CCCCC1N
InChIInChI=1S/C24H28FN7O/c1-32(21-8-3-2-7-20(21)27)24-19(25)11-18(22(28)33)23(31-24)30-17-10-15(12-29-13-17)14-5-4-6-16(26)9-14/h4-6,9-13,20-21H,2-3,7-8,26-27H2,1H3,(H2,28,33)(H,30,31)/t20?,21-/m1/s1
InChIKeyBCLZUWNQCWZBDQ-BPGUCPLFSA-N
MW449.53 g/mol
LogP3.41
Rot. Bonds6

About 6-[[(1R)-2-aminocyclohexyl]-methylamino]-2-[[5-(3-aminophenyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carboxamide

6-[[(1R)-2-aminocyclohexyl]-methylamino]-2-[[5-(3-aminophenyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carboxamide (PubChem CID 68612196) has the molecular formula C24H28FN7O and a molecular weight of 449.53 g/mol. Its IUPAC name is 6-[[(1R)-2-aminocyclohexyl]-methylamino]-2-[[5-(3-aminophenyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(1R)-2-aminocyclohexyl]-methylamino]-2-[[5-(3-aminophenyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carboxamide
PubChem CID68612196
Molecular FormulaC24H28FN7O
Molecular Weight449.53 g/mol
Exact Mass449.23
IUPAC Name6-[[(1R)-2-aminocyclohexyl]-methylamino]-2-[[5-(3-aminophenyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carboxamide
SMILESCN(c1nc(Nc2cncc(-c3cccc(N)c3)c2)c(C(N)=O)cc1F)[C@@H]1CCCCC1N
InChIInChI=1S/C24H28FN7O/c1-32(21-8-3-2-7-20(21)27)24-19(25)11-18(22(28)33)23(31-24)30-17-10-15(12-29-13-17)14-5-4-6-16(26)9-14/h4-6,9-13,20-21H,2-3,7-8,26-27H2,1H3,(H2,28,33)(H,30,31)/t20?,21-/m1/s1
InChIKeyBCLZUWNQCWZBDQ-BPGUCPLFSA-N
XLogP3.41
TPSA136.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-2-aminocyclohexyl]-methylamino]-2-[[5-(3-aminophenyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carboxamide?
The IUPAC name of 6-[[(1R)-2-aminocyclohexyl]-methylamino]-2-[[5-(3-aminophenyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carboxamide (CID 68612196) is 6-[[(1R)-2-aminocyclohexyl]-methylamino]-2-[[5-(3-aminophenyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for 6-[[(1R)-2-aminocyclohexyl]-methylamino]-2-[[5-(3-aminophenyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carboxamide?
The canonical SMILES for 6-[[(1R)-2-aminocyclohexyl]-methylamino]-2-[[5-(3-aminophenyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carboxamide is CN(c1nc(Nc2cncc(-c3cccc(N)c3)c2)c(C(N)=O)cc1F)[C@@H]1CCCCC1N.
What is the InChIKey of 6-[[(1R)-2-aminocyclohexyl]-methylamino]-2-[[5-(3-aminophenyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carboxamide?
The InChIKey is BCLZUWNQCWZBDQ-BPGUCPLFSA-N. The full InChI is InChI=1S/C24H28FN7O/c1-32(21-8-3-2-7-20(21)27)24-19(25)11-18(22(28)33)23(31-24)30-17-10-15(12-29-13-17)14-5-4-6-16(26)9-14/h4-6,9-13,20-21H,2-3,7-8,26-27H2,1H3,(H2,28,33)(H,30,31)/t20?,21-/m1/s1.
What are the key properties of 6-[[(1R)-2-aminocyclohexyl]-methylamino]-2-[[5-(3-aminophenyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carboxamide?
6-[[(1R)-2-aminocyclohexyl]-methylamino]-2-[[5-(3-aminophenyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-2-aminocyclohexyl]-methylamino]-2-[[5-(3-aminophenyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 68612196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).