1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]cyclohexane-1,3-diamine

C31H37ClN6 — CID 87191778

IUPAC1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]cyclohexane-1,3-diamine
SMILESClc1cc(-c2c[nH]c3ncccc23)cc(NC2CCCC(NCc3cccc(CN4CCCCC4)c3)C2)n1
InChIInChI=1S/C31H37ClN6/c32-29-16-24(28-20-35-31-27(28)11-6-12-33-31)17-30(37-29)36-26-10-5-9-25(18-26)34-19-22-7-4-8-23(15-22)21-38-13-2-1-3-14-38/h4,6-8,11-12,15-17,20,25-26,34H,1-3,5,9-10,13-14,18-19,21H2,(H,33,35)(H,36,37)
InChIKeyUQNNAANGMFHAIF-UHFFFAOYSA-N
MW529.13 g/mol
LogP6.78
Rot. Bonds8

About 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]cyclohexane-1,3-diamine

1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]cyclohexane-1,3-diamine (PubChem CID 87191778) has the molecular formula C31H37ClN6 and a molecular weight of 529.13 g/mol. Its IUPAC name is 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]cyclohexane-1,3-diamine
PubChem CID87191778
Molecular FormulaC31H37ClN6
Molecular Weight529.13 g/mol
Exact Mass528.28
IUPAC Name1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]cyclohexane-1,3-diamine
SMILESClc1cc(-c2c[nH]c3ncccc23)cc(NC2CCCC(NCc3cccc(CN4CCCCC4)c3)C2)n1
InChIInChI=1S/C31H37ClN6/c32-29-16-24(28-20-35-31-27(28)11-6-12-33-31)17-30(37-29)36-26-10-5-9-25(18-26)34-19-22-7-4-8-23(15-22)21-38-13-2-1-3-14-38/h4,6-8,11-12,15-17,20,25-26,34H,1-3,5,9-10,13-14,18-19,21H2,(H,33,35)(H,36,37)
InChIKeyUQNNAANGMFHAIF-UHFFFAOYSA-N
XLogP6.78
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.13
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]cyclohexane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]cyclohexane-1,3-diamine?
The IUPAC name of 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]cyclohexane-1,3-diamine (CID 87191778) is 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]cyclohexane-1,3-diamine is Clc1cc(-c2c[nH]c3ncccc23)cc(NC2CCCC(NCc3cccc(CN4CCCCC4)c3)C2)n1.
What is the InChIKey of 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]cyclohexane-1,3-diamine?
The InChIKey is UQNNAANGMFHAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6/c32-29-16-24(28-20-35-31-27(28)11-6-12-33-31)17-30(37-29)36-26-10-5-9-25(18-26)34-19-22-7-4-8-23(15-22)21-38-13-2-1-3-14-38/h4,6-8,11-12,15-17,20,25-26,34H,1-3,5,9-10,13-14,18-19,21H2,(H,33,35)(H,36,37).
What are the key properties of 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]cyclohexane-1,3-diamine?
1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]cyclohexane-1,3-diamine has a molecular weight of 529.13 g/mol, XLogP of 6.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]cyclohexane-1,3-diamine is sourced from PubChem (CID 87191778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).