[4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone

C26H25ClN4O2 — CID 170669786

IUPAC[4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone
SMILESNC1CCC(Nc2ccnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CC1
InChIInChI=1S/C26H25ClN4O2/c27-22-14-19(33-18-4-2-1-3-5-18)10-11-20(22)25(32)21-15-30-26-24(21)23(12-13-29-26)31-17-8-6-16(28)7-9-17/h1-5,10-17H,6-9,28H2,(H2,29,30,31)
InChIKeyDJBIUXSQKJREBV-UHFFFAOYSA-N
MW460.97 g/mol
LogP5.92
Rot. Bonds6

About [4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone

[4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone (PubChem CID 170669786) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is [4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone
PubChem CID170669786
Molecular FormulaC26H25ClN4O2
Molecular Weight460.97 g/mol
Exact Mass460.17
IUPAC Name[4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone
SMILESNC1CCC(Nc2ccnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CC1
InChIInChI=1S/C26H25ClN4O2/c27-22-14-19(33-18-4-2-1-3-5-18)10-11-20(22)25(32)21-15-30-26-24(21)23(12-13-29-26)31-17-8-6-16(28)7-9-17/h1-5,10-17H,6-9,28H2,(H2,29,30,31)
InChIKeyDJBIUXSQKJREBV-UHFFFAOYSA-N
XLogP5.92
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.97
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-4-phenoxyphenyl)-[4-[(4-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 170669826
4-[[3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxamide
CID 170669843
(2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 156697870
(2-chloro-4-pyridin-3-yloxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 170669769
(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone
CID 155367080
[2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 164830368
(2-chloro-4-phenoxyphenyl)-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283521
3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid
CID 175130551
[4-[[1-[1-(azetidin-3-yl)piperidin-4-yl]piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone
CID 156705652
(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 164830363
(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283140
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283326

Frequently Asked Questions

What is the IUPAC name of [4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone?
The IUPAC name of [4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone (CID 170669786) is [4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone.
What is the SMILES notation for [4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone?
The canonical SMILES for [4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone is NC1CCC(Nc2ccnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CC1.
What is the InChIKey of [4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone?
The InChIKey is DJBIUXSQKJREBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2/c27-22-14-19(33-18-4-2-1-3-5-18)10-11-20(22)25(32)21-15-30-26-24(21)23(12-13-29-26)31-17-8-6-16(28)7-9-17/h1-5,10-17H,6-9,28H2,(H2,29,30,31).
What are the key properties of [4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone?
[4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone has a molecular weight of 460.97 g/mol, XLogP of 5.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone is sourced from PubChem (CID 170669786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).