N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide

C26H25N7O2 — CID 126717890

IUPACN-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide
SMILESNc1ncnc2c1c(-c1ccc(CNC(=O)c3cc4ccccc4[nH]3)cc1)nn2C1CCC(O)C1
InChIInChI=1S/C26H25N7O2/c27-24-22-23(32-33(25(22)30-14-29-24)18-9-10-19(34)12-18)16-7-5-15(6-8-16)13-28-26(35)21-11-17-3-1-2-4-20(17)31-21/h1-8,11,14,18-19,31,34H,9-10,12-13H2,(H,28,35)(H2,27,29,30)
InChIKeyVCYYZZWPHCAIEX-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.57
Rot. Bonds5

About N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide

N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide (PubChem CID 126717890) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide
PubChem CID126717890
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC NameN-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide
SMILESNc1ncnc2c1c(-c1ccc(CNC(=O)c3cc4ccccc4[nH]3)cc1)nn2C1CCC(O)C1
InChIInChI=1S/C26H25N7O2/c27-24-22-23(32-33(25(22)30-14-29-24)18-9-10-19(34)12-18)16-7-5-15(6-8-16)13-28-26(35)21-11-17-3-1-2-4-20(17)31-21/h1-8,11,14,18-19,31,34H,9-10,12-13H2,(H,28,35)(H2,27,29,30)
InChIKeyVCYYZZWPHCAIEX-UHFFFAOYSA-N
XLogP3.57
TPSA134.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide
CID 126717902
N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide
CID 126718114
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide
CID 147791738
N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1-benzofuran-2-carboxamide;N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1,3-benzothiazole-2-carboxamide;N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide;N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide;N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide;N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-8-carboxamide
CID 158632288
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide
CID 126717856
N-[[4-[4-amino-1-(4-hydroxycyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-3-carboxamide
CID 126717922
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-propan-2-ylbenzamide
CID 126717910
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-ethoxybenzamide
CID 126717887
4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
CID 126717838
N-[[4-[4-amino-1-(4-oxocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 126717870
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(cyclopropylmethyl)-1H-indole-2-carboxamide
CID 142452632
methyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate
CID 137253804

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide (CID 126717890) is N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide is Nc1ncnc2c1c(-c1ccc(CNC(=O)c3cc4ccccc4[nH]3)cc1)nn2C1CCC(O)C1.
What is the InChIKey of N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide?
The InChIKey is VCYYZZWPHCAIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2/c27-24-22-23(32-33(25(22)30-14-29-24)18-9-10-19(34)12-18)16-7-5-15(6-8-16)13-28-26(35)21-11-17-3-1-2-4-20(17)31-21/h1-8,11,14,18-19,31,34H,9-10,12-13H2,(H,28,35)(H2,27,29,30).
What are the key properties of N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide?
N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 3.57, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 126717890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).