5-chloro-4-[6-(cyclohexylmethylamino)-2-pyridinyl]-N-[(3S)-piperidin-3-yl]pyridin-2-amine

C22H30ClN5 — CID 70794015

IUPAC5-chloro-4-[6-(cyclohexylmethylamino)-2-pyridinyl]-N-[(3S)-piperidin-3-yl]pyridin-2-amine
SMILESClc1cnc(N[C@H]2CCCNC2)cc1-c1cccc(NCC2CCCCC2)n1
InChIInChI=1S/C22H30ClN5/c23-19-15-26-22(27-17-8-5-11-24-14-17)12-18(19)20-9-4-10-21(28-20)25-13-16-6-2-1-3-7-16/h4,9-10,12,15-17,24H,1-3,5-8,11,13-14H2,(H,25,28)(H,26,27)/t17-/m0/s1
InChIKeyQKMJCFGAACZSJG-KRWDZBQOSA-N
MW399.97 g/mol
LogP4.95
Rot. Bonds6

About 5-chloro-4-[6-(cyclohexylmethylamino)-2-pyridinyl]-N-[(3S)-piperidin-3-yl]pyridin-2-amine

5-chloro-4-[6-(cyclohexylmethylamino)-2-pyridinyl]-N-[(3S)-piperidin-3-yl]pyridin-2-amine (PubChem CID 70794015) has the molecular formula C22H30ClN5 and a molecular weight of 399.97 g/mol. Its IUPAC name is 5-chloro-4-[6-(cyclohexylmethylamino)-2-pyridinyl]-N-[(3S)-piperidin-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[6-(cyclohexylmethylamino)-2-pyridinyl]-N-[(3S)-piperidin-3-yl]pyridin-2-amine
PubChem CID70794015
Molecular FormulaC22H30ClN5
Molecular Weight399.97 g/mol
Exact Mass399.22
IUPAC Name5-chloro-4-[6-(cyclohexylmethylamino)-2-pyridinyl]-N-[(3S)-piperidin-3-yl]pyridin-2-amine
SMILESClc1cnc(N[C@H]2CCCNC2)cc1-c1cccc(NCC2CCCCC2)n1
InChIInChI=1S/C22H30ClN5/c23-19-15-26-22(27-17-8-5-11-24-14-17)12-18(19)20-9-4-10-21(28-20)25-13-16-6-2-1-3-7-16/h4,9-10,12,15-17,24H,1-3,5-8,11,13-14H2,(H,25,28)(H,26,27)/t17-/m0/s1
InChIKeyQKMJCFGAACZSJG-KRWDZBQOSA-N
XLogP4.95
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[6-(cyclohexylmethylamino)-2-pyridinyl]-N-[(3S)-piperidin-3-yl]pyridin-2-amine?
The IUPAC name of 5-chloro-4-[6-(cyclohexylmethylamino)-2-pyridinyl]-N-[(3S)-piperidin-3-yl]pyridin-2-amine (CID 70794015) is 5-chloro-4-[6-(cyclohexylmethylamino)-2-pyridinyl]-N-[(3S)-piperidin-3-yl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-4-[6-(cyclohexylmethylamino)-2-pyridinyl]-N-[(3S)-piperidin-3-yl]pyridin-2-amine?
The canonical SMILES for 5-chloro-4-[6-(cyclohexylmethylamino)-2-pyridinyl]-N-[(3S)-piperidin-3-yl]pyridin-2-amine is Clc1cnc(N[C@H]2CCCNC2)cc1-c1cccc(NCC2CCCCC2)n1.
What is the InChIKey of 5-chloro-4-[6-(cyclohexylmethylamino)-2-pyridinyl]-N-[(3S)-piperidin-3-yl]pyridin-2-amine?
The InChIKey is QKMJCFGAACZSJG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30ClN5/c23-19-15-26-22(27-17-8-5-11-24-14-17)12-18(19)20-9-4-10-21(28-20)25-13-16-6-2-1-3-7-16/h4,9-10,12,15-17,24H,1-3,5-8,11,13-14H2,(H,25,28)(H,26,27)/t17-/m0/s1.
What are the key properties of 5-chloro-4-[6-(cyclohexylmethylamino)-2-pyridinyl]-N-[(3S)-piperidin-3-yl]pyridin-2-amine?
5-chloro-4-[6-(cyclohexylmethylamino)-2-pyridinyl]-N-[(3S)-piperidin-3-yl]pyridin-2-amine has a molecular weight of 399.97 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[6-(cyclohexylmethylamino)-2-pyridinyl]-N-[(3S)-piperidin-3-yl]pyridin-2-amine is sourced from PubChem (CID 70794015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).