4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide

C20H22ClN5O — CID 129012056

IUPAC4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCN1CCN(c2ccc(-c3cc4c(Cl)cc(C(N)=O)nc4n3C)cc2)CC1
InChIInChI=1S/C20H22ClN5O/c1-24-7-9-26(10-8-24)14-5-3-13(4-6-14)18-11-15-16(21)12-17(19(22)27)23-20(15)25(18)2/h3-6,11-12H,7-10H2,1-2H3,(H2,22,27)
InChIKeyZHUIPHDJCHSZFK-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.74
Rot. Bonds3

About 4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide

4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 129012056) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID129012056
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCN1CCN(c2ccc(-c3cc4c(Cl)cc(C(N)=O)nc4n3C)cc2)CC1
InChIInChI=1S/C20H22ClN5O/c1-24-7-9-26(10-8-24)14-5-3-13(4-6-14)18-11-15-16(21)12-17(19(22)27)23-20(15)25(18)2/h3-6,11-12H,7-10H2,1-2H3,(H2,22,27)
InChIKeyZHUIPHDJCHSZFK-UHFFFAOYSA-N
XLogP2.74
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide (CID 129012056) is 4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide is CN1CCN(c2ccc(-c3cc4c(Cl)cc(C(N)=O)nc4n3C)cc2)CC1.
What is the InChIKey of 4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is ZHUIPHDJCHSZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-24-7-9-26(10-8-24)14-5-3-13(4-6-14)18-11-15-16(21)12-17(19(22)27)23-20(15)25(18)2/h3-6,11-12H,7-10H2,1-2H3,(H2,22,27).
What are the key properties of 4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide?
4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 383.88 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 129012056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).