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

C22H23ClN8O — CID 138522523

IUPAC2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide
SMILESNc1ncnc2c1c(-c1[nH]c3cc(C(=O)NC4CC4)ccc3c1Cl)nn2C1CCNCC1
InChIInChI=1S/C22H23ClN8O/c23-17-14-4-1-11(22(32)28-12-2-3-12)9-15(14)29-19(17)18-16-20(24)26-10-27-21(16)31(30-18)13-5-7-25-8-6-13/h1,4,9-10,12-13,25,29H,2-3,5-8H2,(H,28,32)(H2,24,26,27)
InChIKeyHCCPDPBCGIUYCD-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.03
Rot. Bonds4

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

2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide (PubChem CID 138522523) has the molecular formula C22H23ClN8O and a molecular weight of 450.93 g/mol. Its IUPAC name is 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide
PubChem CID138522523
Molecular FormulaC22H23ClN8O
Molecular Weight450.93 g/mol
Exact Mass450.17
IUPAC Name2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide
SMILESNc1ncnc2c1c(-c1[nH]c3cc(C(=O)NC4CC4)ccc3c1Cl)nn2C1CCNCC1
InChIInChI=1S/C22H23ClN8O/c23-17-14-4-1-11(22(32)28-12-2-3-12)9-15(14)29-19(17)18-16-20(24)26-10-27-21(16)31(30-18)13-5-7-25-8-6-13/h1,4,9-10,12-13,25,29H,2-3,5-8H2,(H,28,32)(H2,24,26,27)
InChIKeyHCCPDPBCGIUYCD-UHFFFAOYSA-N
XLogP3.03
TPSA126.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide (CID 138522523) is 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide.
What is the SMILES notation for 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide is Nc1ncnc2c1c(-c1[nH]c3cc(C(=O)NC4CC4)ccc3c1Cl)nn2C1CCNCC1.
What is the InChIKey of 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide?
The InChIKey is HCCPDPBCGIUYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN8O/c23-17-14-4-1-11(22(32)28-12-2-3-12)9-15(14)29-19(17)18-16-20(24)26-10-27-21(16)31(30-18)13-5-7-25-8-6-13/h1,4,9-10,12-13,25,29H,2-3,5-8H2,(H,28,32)(H2,24,26,27).
What are the key properties of 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide?
2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide has a molecular weight of 450.93 g/mol, XLogP of 3.03, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide is sourced from PubChem (CID 138522523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).