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

C23H24ClN7O2 — CID 138522514

IUPAC2-[4-amino-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide
SMILESNc1ncnc2c1c(-c1[nH]c3cc(C(=O)NC4CC4)ccc3c1Cl)nn2CC1CCOCC1
InChIInChI=1S/C23H24ClN7O2/c24-18-15-4-1-13(23(32)28-14-2-3-14)9-16(15)29-20(18)19-17-21(25)26-11-27-22(17)31(30-19)10-12-5-7-33-8-6-12/h1,4,9,11-12,14,29H,2-3,5-8,10H2,(H,28,32)(H2,25,26,27)
InChIKeyDXEHPDDGAHBBGP-UHFFFAOYSA-N
MW465.95 g/mol
LogP3.53
Rot. Bonds5

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

2-[4-amino-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide (PubChem CID 138522514) has the molecular formula C23H24ClN7O2 and a molecular weight of 465.95 g/mol. Its IUPAC name is 2-[4-amino-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-[4-amino-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide
PubChem CID138522514
Molecular FormulaC23H24ClN7O2
Molecular Weight465.95 g/mol
Exact Mass465.17
IUPAC Name2-[4-amino-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide
SMILESNc1ncnc2c1c(-c1[nH]c3cc(C(=O)NC4CC4)ccc3c1Cl)nn2CC1CCOCC1
InChIInChI=1S/C23H24ClN7O2/c24-18-15-4-1-13(23(32)28-14-2-3-14)9-16(15)29-20(18)19-17-21(25)26-11-27-22(17)31(30-19)10-12-5-7-33-8-6-12/h1,4,9,11-12,14,29H,2-3,5-8,10H2,(H,28,32)(H2,25,26,27)
InChIKeyDXEHPDDGAHBBGP-UHFFFAOYSA-N
XLogP3.53
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.95
LogP ≤ 53.53
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-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide?
The IUPAC name of 2-[4-amino-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide (CID 138522514) is 2-[4-amino-1-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide?
The canonical SMILES for 2-[4-amino-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide is Nc1ncnc2c1c(-c1[nH]c3cc(C(=O)NC4CC4)ccc3c1Cl)nn2CC1CCOCC1.
What is the InChIKey of 2-[4-amino-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide?
The InChIKey is DXEHPDDGAHBBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O2/c24-18-15-4-1-13(23(32)28-14-2-3-14)9-16(15)29-20(18)19-17-21(25)26-11-27-22(17)31(30-19)10-12-5-7-33-8-6-12/h1,4,9,11-12,14,29H,2-3,5-8,10H2,(H,28,32)(H2,25,26,27).
What are the key properties of 2-[4-amino-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide?
2-[4-amino-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide has a molecular weight of 465.95 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide is sourced from PubChem (CID 138522514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).