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

C23H25ClN8O — CID 138522630

IUPAC2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide
SMILESCN1CCC(n2nc(-c3[nH]c4cc(C(=O)NC5CC5)ccc4c3Cl)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H25ClN8O/c1-31-8-6-14(7-9-31)32-22-17(21(25)26-11-27-22)19(30-32)20-18(24)15-5-2-12(10-16(15)29-20)23(33)28-13-3-4-13/h2,5,10-11,13-14,29H,3-4,6-9H2,1H3,(H,28,33)(H2,25,26,27)
InChIKeyCZHZUJVGXKKWOK-UHFFFAOYSA-N
MW464.96 g/mol
LogP3.37
Rot. Bonds4

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

2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide (PubChem CID 138522630) has the molecular formula C23H25ClN8O and a molecular weight of 464.96 g/mol. Its IUPAC name is 2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide
PubChem CID138522630
Molecular FormulaC23H25ClN8O
Molecular Weight464.96 g/mol
Exact Mass464.18
IUPAC Name2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide
SMILESCN1CCC(n2nc(-c3[nH]c4cc(C(=O)NC5CC5)ccc4c3Cl)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H25ClN8O/c1-31-8-6-14(7-9-31)32-22-17(21(25)26-11-27-22)19(30-32)20-18(24)15-5-2-12(10-16(15)29-20)23(33)28-13-3-4-13/h2,5,10-11,13-14,29H,3-4,6-9H2,1H3,(H,28,33)(H2,25,26,27)
InChIKeyCZHZUJVGXKKWOK-UHFFFAOYSA-N
XLogP3.37
TPSA117.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 53.37
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-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide?
The IUPAC name of 2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide (CID 138522630) is 2-[4-amino-1-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide?
The canonical SMILES for 2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide is CN1CCC(n2nc(-c3[nH]c4cc(C(=O)NC5CC5)ccc4c3Cl)c3c(N)ncnc32)CC1.
What is the InChIKey of 2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide?
The InChIKey is CZHZUJVGXKKWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN8O/c1-31-8-6-14(7-9-31)32-22-17(21(25)26-11-27-22)19(30-32)20-18(24)15-5-2-12(10-16(15)29-20)23(33)28-13-3-4-13/h2,5,10-11,13-14,29H,3-4,6-9H2,1H3,(H,28,33)(H2,25,26,27).
What are the key properties of 2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide?
2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide has a molecular weight of 464.96 g/mol, XLogP of 3.37, 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-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide is sourced from PubChem (CID 138522630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).