5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[4-(piperidin-1-ylmethyl)cyclohexyl]pyridin-2-amine

C29H35ClFN5 — CID 70793968

IUPAC5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[4-(piperidin-1-ylmethyl)cyclohexyl]pyridin-2-amine
SMILESFc1cccc(CNc2cccc(-c3cc(NC4CCC(CN5CCCCC5)CC4)ncc3Cl)n2)c1
InChIInChI=1S/C29H35ClFN5/c30-26-19-33-29(34-24-12-10-21(11-13-24)20-36-14-2-1-3-15-36)17-25(26)27-8-5-9-28(35-27)32-18-22-6-4-7-23(31)16-22/h4-9,16-17,19,21,24H,1-3,10-15,18,20H2,(H,32,35)(H,33,34)
InChIKeyUHIHKVLTJOYINZ-UHFFFAOYSA-N
MW508.09 g/mol
LogP7.00
Rot. Bonds8

About 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[4-(piperidin-1-ylmethyl)cyclohexyl]pyridin-2-amine

5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[4-(piperidin-1-ylmethyl)cyclohexyl]pyridin-2-amine (PubChem CID 70793968) has the molecular formula C29H35ClFN5 and a molecular weight of 508.09 g/mol. Its IUPAC name is 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[4-(piperidin-1-ylmethyl)cyclohexyl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[4-(piperidin-1-ylmethyl)cyclohexyl]pyridin-2-amine
PubChem CID70793968
Molecular FormulaC29H35ClFN5
Molecular Weight508.09 g/mol
Exact Mass507.26
IUPAC Name5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[4-(piperidin-1-ylmethyl)cyclohexyl]pyridin-2-amine
SMILESFc1cccc(CNc2cccc(-c3cc(NC4CCC(CN5CCCCC5)CC4)ncc3Cl)n2)c1
InChIInChI=1S/C29H35ClFN5/c30-26-19-33-29(34-24-12-10-21(11-13-24)20-36-14-2-1-3-15-36)17-25(26)27-8-5-9-28(35-27)32-18-22-6-4-7-23(31)16-22/h4-9,16-17,19,21,24H,1-3,10-15,18,20H2,(H,32,35)(H,33,34)
InChIKeyUHIHKVLTJOYINZ-UHFFFAOYSA-N
XLogP7.00
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.09
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[4-(piperidin-1-ylmethyl)cyclohexyl]pyridin-2-amine?
The IUPAC name of 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[4-(piperidin-1-ylmethyl)cyclohexyl]pyridin-2-amine (CID 70793968) is 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[4-(piperidin-1-ylmethyl)cyclohexyl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[4-(piperidin-1-ylmethyl)cyclohexyl]pyridin-2-amine?
The canonical SMILES for 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[4-(piperidin-1-ylmethyl)cyclohexyl]pyridin-2-amine is Fc1cccc(CNc2cccc(-c3cc(NC4CCC(CN5CCCCC5)CC4)ncc3Cl)n2)c1.
What is the InChIKey of 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[4-(piperidin-1-ylmethyl)cyclohexyl]pyridin-2-amine?
The InChIKey is UHIHKVLTJOYINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN5/c30-26-19-33-29(34-24-12-10-21(11-13-24)20-36-14-2-1-3-15-36)17-25(26)27-8-5-9-28(35-27)32-18-22-6-4-7-23(31)16-22/h4-9,16-17,19,21,24H,1-3,10-15,18,20H2,(H,32,35)(H,33,34).
What are the key properties of 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[4-(piperidin-1-ylmethyl)cyclohexyl]pyridin-2-amine?
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[4-(piperidin-1-ylmethyl)cyclohexyl]pyridin-2-amine has a molecular weight of 508.09 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[4-(piperidin-1-ylmethyl)cyclohexyl]pyridin-2-amine is sourced from PubChem (CID 70793968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).