[5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[(3-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C32H35N7O3 — CID 139340628

IUPAC[5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[(3-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2c(C)nn3c(NCc4cccc(-n5cccn5)c4)cc(C(C)(C)O)nc23)cc1C(=O)N1CC[C@H](O)C1
InChIInChI=1S/C32H35N7O3/c1-20-9-10-23(16-26(20)31(41)37-14-11-25(40)19-37)29-21(2)36-39-28(17-27(32(3,4)42)35-30(29)39)33-18-22-7-5-8-24(15-22)38-13-6-12-34-38/h5-10,12-13,15-17,25,33,40,42H,11,14,18-19H2,1-4H3/t25-/m0/s1
InChIKeyOUFQZYLVAPIVNL-VWLOTQADSA-N
MW565.68 g/mol
LogP4.25
Rot. Bonds7

About [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[(3-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

[5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[(3-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 139340628) has the molecular formula C32H35N7O3 and a molecular weight of 565.68 g/mol. Its IUPAC name is [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[(3-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[(3-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID139340628
Molecular FormulaC32H35N7O3
Molecular Weight565.68 g/mol
Exact Mass565.28
IUPAC Name[5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[(3-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2c(C)nn3c(NCc4cccc(-n5cccn5)c4)cc(C(C)(C)O)nc23)cc1C(=O)N1CC[C@H](O)C1
InChIInChI=1S/C32H35N7O3/c1-20-9-10-23(16-26(20)31(41)37-14-11-25(40)19-37)29-21(2)36-39-28(17-27(32(3,4)42)35-30(29)39)33-18-22-7-5-8-24(15-22)38-13-6-12-34-38/h5-10,12-13,15-17,25,33,40,42H,11,14,18-19H2,1-4H3/t25-/m0/s1
InChIKeyOUFQZYLVAPIVNL-VWLOTQADSA-N
XLogP4.25
TPSA120.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]-(1,4-oxazepan-4-yl)methanone
CID 139340605
(2,5-dimethylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291160
4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 56888182
5-[5-(1-hydroxybutan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide
CID 139330174
[3-[[[4-(aminomethyl)-6-methyl-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride
CID 158316408
(3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 62918281
methyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate
CID 97151791
[2-[3-(2-methoxy-4-pyrazol-1-ylphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone
CID 59026269
3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 118255736
3-hydroxy-N-[2-(4-pyrazol-1-ylphenyl)ethyl]piperidine-1-carboxamide
CID 110895552
N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-methyl-5-pyrazol-1-ylbenzenesulfonamide
CID 131948129
4-(2-oxo-3H-benzimidazol-1-yl)-N-[(3-pyrazol-1-ylphenyl)methyl]piperidine-1-carboxamide
CID 86967337

Frequently Asked Questions

What is the IUPAC name of [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[(3-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[(3-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 139340628) is [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[(3-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[(3-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[(3-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is Cc1ccc(-c2c(C)nn3c(NCc4cccc(-n5cccn5)c4)cc(C(C)(C)O)nc23)cc1C(=O)N1CC[C@H](O)C1.
What is the InChIKey of [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[(3-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is OUFQZYLVAPIVNL-VWLOTQADSA-N. The full InChI is InChI=1S/C32H35N7O3/c1-20-9-10-23(16-26(20)31(41)37-14-11-25(40)19-37)29-21(2)36-39-28(17-27(32(3,4)42)35-30(29)39)33-18-22-7-5-8-24(15-22)38-13-6-12-34-38/h5-10,12-13,15-17,25,33,40,42H,11,14,18-19H2,1-4H3/t25-/m0/s1.
What are the key properties of [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[(3-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
[5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[(3-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 565.68 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[(3-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 139340628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).