4-chloro-N-[[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-3-(4-methylthiophen-2-yl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-1-amine

C47H45Cl2N9S — CID 123400233

IUPAC4-chloro-N-[[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-3-(4-methylthiophen-2-yl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-1-amine
SMILESCc1csc(-c2c(-c3ccc(N4CCNCC4)cc3)n(NCc3ccc(-c4c(-c5ccc(N6CCNCC6)cc5)n(C)c5nccc(Cl)c45)cc3)c3nccc(Cl)c23)c1
InChIInChI=1S/C47H45Cl2N9S/c1-30-27-39(59-29-30)43-42-38(49)16-18-53-47(42)58(45(43)34-9-13-36(14-10-34)57-25-21-51-22-26-57)54-28-31-3-5-32(6-4-31)40-41-37(48)15-17-52-46(41)55(2)44(40)33-7-11-35(12-8-33)56-23-19-50-20-24-56/h3-18,27,29,50-51,54H,19-26,28H2,1-2H3
InChIKeyHCXMKQPKJYZORT-UHFFFAOYSA-N
MW838.91 g/mol
LogP9.83
Rot. Bonds9

About 4-chloro-N-[[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-3-(4-methylthiophen-2-yl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-1-amine

4-chloro-N-[[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-3-(4-methylthiophen-2-yl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-1-amine (PubChem CID 123400233) has the molecular formula C47H45Cl2N9S and a molecular weight of 838.91 g/mol. Its IUPAC name is 4-chloro-N-[[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-3-(4-methylthiophen-2-yl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-1-amine.

Molecular Properties

Compound Name4-chloro-N-[[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-3-(4-methylthiophen-2-yl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-1-amine
PubChem CID123400233
Molecular FormulaC47H45Cl2N9S
Molecular Weight838.91 g/mol
Exact Mass837.29
IUPAC Name4-chloro-N-[[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-3-(4-methylthiophen-2-yl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-1-amine
SMILESCc1csc(-c2c(-c3ccc(N4CCNCC4)cc3)n(NCc3ccc(-c4c(-c5ccc(N6CCNCC6)cc5)n(C)c5nccc(Cl)c45)cc3)c3nccc(Cl)c23)c1
InChIInChI=1S/C47H45Cl2N9S/c1-30-27-39(59-29-30)43-42-38(49)16-18-53-47(42)58(45(43)34-9-13-36(14-10-34)57-25-21-51-22-26-57)54-28-31-3-5-32(6-4-31)40-41-37(48)15-17-52-46(41)55(2)44(40)33-7-11-35(12-8-33)56-23-19-50-20-24-56/h3-18,27,29,50-51,54H,19-26,28H2,1-2H3
InChIKeyHCXMKQPKJYZORT-UHFFFAOYSA-N
XLogP9.83
TPSA78.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.91
LogP ≤ 59.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze 4-chloro-N-[[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-3-(4-methylthiophen-2-yl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-3-(4-methylthiophen-2-yl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-1-amine?
The IUPAC name of 4-chloro-N-[[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-3-(4-methylthiophen-2-yl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-1-amine (CID 123400233) is 4-chloro-N-[[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-3-(4-methylthiophen-2-yl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-1-amine.
What is the SMILES notation for 4-chloro-N-[[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-3-(4-methylthiophen-2-yl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-1-amine?
The canonical SMILES for 4-chloro-N-[[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-3-(4-methylthiophen-2-yl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-1-amine is Cc1csc(-c2c(-c3ccc(N4CCNCC4)cc3)n(NCc3ccc(-c4c(-c5ccc(N6CCNCC6)cc5)n(C)c5nccc(Cl)c45)cc3)c3nccc(Cl)c23)c1.
What is the InChIKey of 4-chloro-N-[[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-3-(4-methylthiophen-2-yl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-1-amine?
The InChIKey is HCXMKQPKJYZORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45Cl2N9S/c1-30-27-39(59-29-30)43-42-38(49)16-18-53-47(42)58(45(43)34-9-13-36(14-10-34)57-25-21-51-22-26-57)54-28-31-3-5-32(6-4-31)40-41-37(48)15-17-52-46(41)55(2)44(40)33-7-11-35(12-8-33)56-23-19-50-20-24-56/h3-18,27,29,50-51,54H,19-26,28H2,1-2H3.
What are the key properties of 4-chloro-N-[[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-3-(4-methylthiophen-2-yl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-1-amine?
4-chloro-N-[[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-3-(4-methylthiophen-2-yl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-1-amine has a molecular weight of 838.91 g/mol, XLogP of 9.83, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-3-(4-methylthiophen-2-yl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-1-amine is sourced from PubChem (CID 123400233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).