2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine

C21H20ClN7 — CID 90099564

IUPAC2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
SMILESClc1c[nH]c2nccc(-c3nc(N4CCNCC4)c4c(C5CC5)cncc4n3)c12
InChIInChI=1S/C21H20ClN7/c22-15-10-26-20-17(15)13(3-4-25-20)19-27-16-11-24-9-14(12-1-2-12)18(16)21(28-19)29-7-5-23-6-8-29/h3-4,9-12,23H,1-2,5-8H2,(H,25,26)
InChIKeyMKRHTRRSAFNMCV-UHFFFAOYSA-N
MW405.89 g/mol
LogP3.51
Rot. Bonds3

About 2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine

2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine (PubChem CID 90099564) has the molecular formula C21H20ClN7 and a molecular weight of 405.89 g/mol. Its IUPAC name is 2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
PubChem CID90099564
Molecular FormulaC21H20ClN7
Molecular Weight405.89 g/mol
Exact Mass405.15
IUPAC Name2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
SMILESClc1c[nH]c2nccc(-c3nc(N4CCNCC4)c4c(C5CC5)cncc4n3)c12
InChIInChI=1S/C21H20ClN7/c22-15-10-26-20-17(15)13(3-4-25-20)19-27-16-11-24-9-14(12-1-2-12)18(16)21(28-19)29-7-5-23-6-8-29/h3-4,9-12,23H,1-2,5-8H2,(H,25,26)
InChIKeyMKRHTRRSAFNMCV-UHFFFAOYSA-N
XLogP3.51
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?
The IUPAC name of 2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine (CID 90099564) is 2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine is Clc1c[nH]c2nccc(-c3nc(N4CCNCC4)c4c(C5CC5)cncc4n3)c12.
What is the InChIKey of 2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?
The InChIKey is MKRHTRRSAFNMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7/c22-15-10-26-20-17(15)13(3-4-25-20)19-27-16-11-24-9-14(12-1-2-12)18(16)21(28-19)29-7-5-23-6-8-29/h3-4,9-12,23H,1-2,5-8H2,(H,25,26).
What are the key properties of 2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?
2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine has a molecular weight of 405.89 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 90099564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).