2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carbonitrile

C24H24ClFN6 — CID 66937194

IUPAC2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carbonitrile
SMILESN#Cc1cc(NCc2cccc(F)c2)nc(-c2cc(NC3CCC(N)CC3)ncc2Cl)c1
InChIInChI=1S/C24H24ClFN6/c25-21-14-30-24(31-19-6-4-18(28)5-7-19)11-20(21)22-9-16(12-27)10-23(32-22)29-13-15-2-1-3-17(26)8-15/h1-3,8-11,14,18-19H,4-7,13,28H2,(H,29,32)(H,30,31)
InChIKeyZGLWMDIDMGZAHZ-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.10
Rot. Bonds6

About 2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carbonitrile

2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carbonitrile (PubChem CID 66937194) has the molecular formula C24H24ClFN6 and a molecular weight of 450.95 g/mol. Its IUPAC name is 2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carbonitrile
PubChem CID66937194
Molecular FormulaC24H24ClFN6
Molecular Weight450.95 g/mol
Exact Mass450.17
IUPAC Name2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carbonitrile
SMILESN#Cc1cc(NCc2cccc(F)c2)nc(-c2cc(NC3CCC(N)CC3)ncc2Cl)c1
InChIInChI=1S/C24H24ClFN6/c25-21-14-30-24(31-19-6-4-18(28)5-7-19)11-20(21)22-9-16(12-27)10-23(32-22)29-13-15-2-1-3-17(26)8-15/h1-3,8-11,14,18-19H,4-7,13,28H2,(H,29,32)(H,30,31)
InChIKeyZGLWMDIDMGZAHZ-UHFFFAOYSA-N
XLogP5.10
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carbonitrile?
The IUPAC name of 2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carbonitrile (CID 66937194) is 2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carbonitrile?
The canonical SMILES for 2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carbonitrile is N#Cc1cc(NCc2cccc(F)c2)nc(-c2cc(NC3CCC(N)CC3)ncc2Cl)c1.
What is the InChIKey of 2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carbonitrile?
The InChIKey is ZGLWMDIDMGZAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6/c25-21-14-30-24(31-19-6-4-18(28)5-7-19)11-20(21)22-9-16(12-27)10-23(32-22)29-13-15-2-1-3-17(26)8-15/h1-3,8-11,14,18-19H,4-7,13,28H2,(H,29,32)(H,30,31).
What are the key properties of 2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carbonitrile?
2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carbonitrile has a molecular weight of 450.95 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carbonitrile is sourced from PubChem (CID 66937194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).