2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide

C21H20ClN7O2 — CID 138522413

IUPAC2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide
SMILESNc1ncnc2c1c(-c1[nH]c3cc(C(=O)NC4CC4)ccc3c1Cl)nn2C1CCOC1
InChIInChI=1S/C21H20ClN7O2/c22-16-13-4-1-10(21(30)26-11-2-3-11)7-14(13)27-18(16)17-15-19(23)24-9-25-20(15)29(28-17)12-5-6-31-8-12/h1,4,7,9,11-12,27H,2-3,5-6,8H2,(H,26,30)(H2,23,24,25)
InChIKeyQDIPGXPRBSWHHQ-UHFFFAOYSA-N
MW437.89 g/mol
LogP3.06
Rot. Bonds4

About 2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide

2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide (PubChem CID 138522413) has the molecular formula C21H20ClN7O2 and a molecular weight of 437.89 g/mol. Its IUPAC name is 2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide
PubChem CID138522413
Molecular FormulaC21H20ClN7O2
Molecular Weight437.89 g/mol
Exact Mass437.14
IUPAC Name2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide
SMILESNc1ncnc2c1c(-c1[nH]c3cc(C(=O)NC4CC4)ccc3c1Cl)nn2C1CCOC1
InChIInChI=1S/C21H20ClN7O2/c22-16-13-4-1-10(21(30)26-11-2-3-11)7-14(13)27-18(16)17-15-19(23)24-9-25-20(15)29(28-17)12-5-6-31-8-12/h1,4,7,9,11-12,27H,2-3,5-6,8H2,(H,26,30)(H2,23,24,25)
InChIKeyQDIPGXPRBSWHHQ-UHFFFAOYSA-N
XLogP3.06
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide?
The IUPAC name of 2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide (CID 138522413) is 2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide.
What is the SMILES notation for 2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide?
The canonical SMILES for 2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide is Nc1ncnc2c1c(-c1[nH]c3cc(C(=O)NC4CC4)ccc3c1Cl)nn2C1CCOC1.
What is the InChIKey of 2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide?
The InChIKey is QDIPGXPRBSWHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O2/c22-16-13-4-1-10(21(30)26-11-2-3-11)7-14(13)27-18(16)17-15-19(23)24-9-25-20(15)29(28-17)12-5-6-31-8-12/h1,4,7,9,11-12,27H,2-3,5-6,8H2,(H,26,30)(H2,23,24,25).
What are the key properties of 2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide?
2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide has a molecular weight of 437.89 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide is sourced from PubChem (CID 138522413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).