5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)pyridin-2-amine

C27H31ClFN5O — CID 70793991

IUPAC5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)pyridin-2-amine
SMILESFc1cccc(CNc2cccc(-c3cc(NC4CCC(N5CCOCC5)CC4)ncc3Cl)n2)c1
InChIInChI=1S/C27H31ClFN5O/c28-24-18-31-27(32-21-7-9-22(10-8-21)34-11-13-35-14-12-34)16-23(24)25-5-2-6-26(33-25)30-17-19-3-1-4-20(29)15-19/h1-6,15-16,18,21-22H,7-14,17H2,(H,30,33)(H,31,32)
InChIKeyJMELKYOPMXBOKQ-UHFFFAOYSA-N
MW496.03 g/mol
LogP5.60
Rot. Bonds7

About 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)pyridin-2-amine

5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)pyridin-2-amine (PubChem CID 70793991) has the molecular formula C27H31ClFN5O and a molecular weight of 496.03 g/mol. Its IUPAC name is 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)pyridin-2-amine
PubChem CID70793991
Molecular FormulaC27H31ClFN5O
Molecular Weight496.03 g/mol
Exact Mass495.22
IUPAC Name5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)pyridin-2-amine
SMILESFc1cccc(CNc2cccc(-c3cc(NC4CCC(N5CCOCC5)CC4)ncc3Cl)n2)c1
InChIInChI=1S/C27H31ClFN5O/c28-24-18-31-27(32-21-7-9-22(10-8-21)34-11-13-35-14-12-34)16-23(24)25-5-2-6-26(33-25)30-17-19-3-1-4-20(29)15-19/h1-6,15-16,18,21-22H,7-14,17H2,(H,30,33)(H,31,32)
InChIKeyJMELKYOPMXBOKQ-UHFFFAOYSA-N
XLogP5.60
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)pyridin-2-amine?
The IUPAC name of 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)pyridin-2-amine (CID 70793991) is 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)pyridin-2-amine.
What is the SMILES notation for 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)pyridin-2-amine?
The canonical SMILES for 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)pyridin-2-amine is Fc1cccc(CNc2cccc(-c3cc(NC4CCC(N5CCOCC5)CC4)ncc3Cl)n2)c1.
What is the InChIKey of 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)pyridin-2-amine?
The InChIKey is JMELKYOPMXBOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O/c28-24-18-31-27(32-21-7-9-22(10-8-21)34-11-13-35-14-12-34)16-23(24)25-5-2-6-26(33-25)30-17-19-3-1-4-20(29)15-19/h1-6,15-16,18,21-22H,7-14,17H2,(H,30,33)(H,31,32).
What are the key properties of 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)pyridin-2-amine?
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)pyridin-2-amine has a molecular weight of 496.03 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)pyridin-2-amine is sourced from PubChem (CID 70793991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).