4-N-[6-chloro-4-(5-prop-2-ynoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine

C21H22ClN5O — CID 87191625

IUPAC4-N-[6-chloro-4-(5-prop-2-ynoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine
SMILESC#CCOc1cnc2[nH]cc(-c3cc(Cl)nc(NC4CCC(N)CC4)c3)c2c1
InChIInChI=1S/C21H22ClN5O/c1-2-7-28-16-10-17-18(12-25-21(17)24-11-16)13-8-19(22)27-20(9-13)26-15-5-3-14(23)4-6-15/h1,8-12,14-15H,3-7,23H2,(H,24,25)(H,26,27)
InChIKeyCBTAJDMIRCJVRL-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.97
Rot. Bonds5

About 4-N-[6-chloro-4-(5-prop-2-ynoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine

4-N-[6-chloro-4-(5-prop-2-ynoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 87191625) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 4-N-[6-chloro-4-(5-prop-2-ynoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[6-chloro-4-(5-prop-2-ynoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID87191625
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name4-N-[6-chloro-4-(5-prop-2-ynoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine
SMILESC#CCOc1cnc2[nH]cc(-c3cc(Cl)nc(NC4CCC(N)CC4)c3)c2c1
InChIInChI=1S/C21H22ClN5O/c1-2-7-28-16-10-17-18(12-25-21(17)24-11-16)13-8-19(22)27-20(9-13)26-15-5-3-14(23)4-6-15/h1,8-12,14-15H,3-7,23H2,(H,24,25)(H,26,27)
InChIKeyCBTAJDMIRCJVRL-UHFFFAOYSA-N
XLogP3.97
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-[6-chloro-4-(5-prop-2-ynoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine with MolForge

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Related Compounds

2-[[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-(4-hydroxycyclohexyl)amino]acetamide
CID 87945945
N-[4-[[6-chloro-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(propan-2-ylamino)acetamide
CID 87191579
6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 87191460
tert-butyl N-[4-[[4-[1-(benzenesulfonyl)-5-prop-2-ynoxypyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]carbamate
CID 123946310
3-[3-[2-chloro-6-[[4-(cyclopropylsulfonylamino)cyclohexyl]amino]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
CID 87191395
N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]acetamide
CID 87191733
1-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]ethanone
CID 87192364
N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(methylamino)acetamide
CID 87192255
N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]azetidine-2-carboxamide
CID 140560323
[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]-phenylmethanone
CID 87196229
6-chloro-N-(3-piperidin-1-ylcyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 87191931
4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-N-cyclobutylcyclohexane-1,4-diamine
CID 87191329

Frequently Asked Questions

What is the IUPAC name of 4-N-[6-chloro-4-(5-prop-2-ynoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[6-chloro-4-(5-prop-2-ynoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine (CID 87191625) is 4-N-[6-chloro-4-(5-prop-2-ynoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[6-chloro-4-(5-prop-2-ynoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[6-chloro-4-(5-prop-2-ynoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine is C#CCOc1cnc2[nH]cc(-c3cc(Cl)nc(NC4CCC(N)CC4)c3)c2c1.
What is the InChIKey of 4-N-[6-chloro-4-(5-prop-2-ynoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is CBTAJDMIRCJVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-2-7-28-16-10-17-18(12-25-21(17)24-11-16)13-8-19(22)27-20(9-13)26-15-5-3-14(23)4-6-15/h1,8-12,14-15H,3-7,23H2,(H,24,25)(H,26,27).
What are the key properties of 4-N-[6-chloro-4-(5-prop-2-ynoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[6-chloro-4-(5-prop-2-ynoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 395.89 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-chloro-4-(5-prop-2-ynoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 87191625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).