1,3-bis[1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-1,3-bis(4-chlorophenyl)propan-2-one

C47H44Cl2N12O — CID 141257547

IUPAC1,3-bis[1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-1,3-bis(4-chlorophenyl)propan-2-one
SMILESNc1nccc(-c2c[nH]c3nccc(N4CCC(C(C(=O)C(c5ccc(Cl)cc5)C5CCN(c6ccnc7[nH]cc(-c8ccnc(N)n8)c67)CC5)c5ccc(Cl)cc5)CC4)c23)n1
InChIInChI=1S/C47H44Cl2N12O/c48-31-5-1-27(2-6-31)39(29-13-21-60(22-14-29)37-11-19-52-44-41(37)33(25-56-44)35-9-17-54-46(50)58-35)43(62)40(28-3-7-32(49)8-4-28)30-15-23-61(24-16-30)38-12-20-53-45-42(38)34(26-57-45)36-10-18-55-47(51)59-36/h1-12,17-20,25-26,29-30,39-40H,13-16,21-24H2,(H,52,56)(H,53,57)(H2,50,54,58)(H2,51,55,59)
InChIKeyDDEUQXVQEPDHMN-UHFFFAOYSA-N
MW863.86 g/mol
LogP9.09
Rot. Bonds10

About 1,3-bis[1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-1,3-bis(4-chlorophenyl)propan-2-one

1,3-bis[1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-1,3-bis(4-chlorophenyl)propan-2-one (PubChem CID 141257547) has the molecular formula C47H44Cl2N12O and a molecular weight of 863.86 g/mol. Its IUPAC name is 1,3-bis[1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-1,3-bis(4-chlorophenyl)propan-2-one.

Molecular Properties

Compound Name1,3-bis[1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-1,3-bis(4-chlorophenyl)propan-2-one
PubChem CID141257547
Molecular FormulaC47H44Cl2N12O
Molecular Weight863.86 g/mol
Exact Mass862.31
IUPAC Name1,3-bis[1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-1,3-bis(4-chlorophenyl)propan-2-one
SMILESNc1nccc(-c2c[nH]c3nccc(N4CCC(C(C(=O)C(c5ccc(Cl)cc5)C5CCN(c6ccnc7[nH]cc(-c8ccnc(N)n8)c67)CC5)c5ccc(Cl)cc5)CC4)c23)n1
InChIInChI=1S/C47H44Cl2N12O/c48-31-5-1-27(2-6-31)39(29-13-21-60(22-14-29)37-11-19-52-44-41(37)33(25-56-44)35-9-17-54-46(50)58-35)43(62)40(28-3-7-32(49)8-4-28)30-15-23-61(24-16-30)38-12-20-53-45-42(38)34(26-57-45)36-10-18-55-47(51)59-36/h1-12,17-20,25-26,29-30,39-40H,13-16,21-24H2,(H,52,56)(H,53,57)(H2,50,54,58)(H2,51,55,59)
InChIKeyDDEUQXVQEPDHMN-UHFFFAOYSA-N
XLogP9.09
TPSA184.51 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.86
LogP ≤ 59.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1,3-bis[1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-1,3-bis(4-chlorophenyl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-[(4-chlorophenyl)methyl]-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 155532270
US11498919, Example 27
CID 166594382
N-(3-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)phenyl)-4-chlorobenzamide
CID 51000609
(2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone
CID 44197849
2-(4-chloro-3-fluorophenyl)-2-(5,5-dimethylpyrrolidin-2-yl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone
CID 68764109
(2S)-2-(4-chloro-3-fluorophenyl)-2-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone
CID 70662155
2-(4-chloro-3-fluorophenyl)-2-(5,5-dimethylpyrrolidin-3-yl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone
CID 70662156
1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
CID 147337715
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-pyridin-2-ylhexan-3-one
CID 147465714
(2R,4R)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-dicyclopentylpentan-3-one
CID 150130835
bis(5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine);hydrochloride
CID 157066621
[2-chloro-6-[2-(4-chlorophenyl)ethyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[6-[2-(4-chlorophenyl)ethyl]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;3-[[2-fluoro-6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 158124595

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-1,3-bis(4-chlorophenyl)propan-2-one?
The IUPAC name of 1,3-bis[1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-1,3-bis(4-chlorophenyl)propan-2-one (CID 141257547) is 1,3-bis[1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-1,3-bis(4-chlorophenyl)propan-2-one.
What is the SMILES notation for 1,3-bis[1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-1,3-bis(4-chlorophenyl)propan-2-one?
The canonical SMILES for 1,3-bis[1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-1,3-bis(4-chlorophenyl)propan-2-one is Nc1nccc(-c2c[nH]c3nccc(N4CCC(C(C(=O)C(c5ccc(Cl)cc5)C5CCN(c6ccnc7[nH]cc(-c8ccnc(N)n8)c67)CC5)c5ccc(Cl)cc5)CC4)c23)n1.
What is the InChIKey of 1,3-bis[1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-1,3-bis(4-chlorophenyl)propan-2-one?
The InChIKey is DDEUQXVQEPDHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44Cl2N12O/c48-31-5-1-27(2-6-31)39(29-13-21-60(22-14-29)37-11-19-52-44-41(37)33(25-56-44)35-9-17-54-46(50)58-35)43(62)40(28-3-7-32(49)8-4-28)30-15-23-61(24-16-30)38-12-20-53-45-42(38)34(26-57-45)36-10-18-55-47(51)59-36/h1-12,17-20,25-26,29-30,39-40H,13-16,21-24H2,(H,52,56)(H,53,57)(H2,50,54,58)(H2,51,55,59).
What are the key properties of 1,3-bis[1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-1,3-bis(4-chlorophenyl)propan-2-one?
1,3-bis[1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-1,3-bis(4-chlorophenyl)propan-2-one has a molecular weight of 863.86 g/mol, XLogP of 9.09, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]-1,3-bis(4-chlorophenyl)propan-2-one is sourced from PubChem (CID 141257547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).