(3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

C27H29FN6O — CID 93126630

IUPAC(3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCC[C@@H](C)c1nc(N2CCN(C(=O)c3cccc(F)c3)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C27H29FN6O/c1-3-8-19(2)24-30-25(23-18-29-34(26(23)31-24)22-11-5-4-6-12-22)32-13-15-33(16-14-32)27(35)20-9-7-10-21(28)17-20/h4-7,9-12,17-19H,3,8,13-16H2,1-2H3/t19-/m1/s1
InChIKeyZCJWFNMYOCZFDU-LJQANCHMSA-N
MW472.57 g/mol
LogP4.82
Rot. Bonds6

About (3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

(3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 93126630) has the molecular formula C27H29FN6O and a molecular weight of 472.57 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID93126630
Molecular FormulaC27H29FN6O
Molecular Weight472.57 g/mol
Exact Mass472.24
IUPAC Name(3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCC[C@@H](C)c1nc(N2CCN(C(=O)c3cccc(F)c3)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C27H29FN6O/c1-3-8-19(2)24-30-25(23-18-29-34(26(23)31-24)22-11-5-4-6-12-22)32-13-15-33(16-14-32)27(35)20-9-7-10-21(28)17-20/h4-7,9-12,17-19H,3,8,13-16H2,1-2H3/t19-/m1/s1
InChIKeyZCJWFNMYOCZFDU-LJQANCHMSA-N
XLogP4.82
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 93126671
naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42806386
(3,5-dimethoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93126717
1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 93126617
1-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 93126616
[4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 42673993
(4-butoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 98419133
1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
CID 93126692
cyclohexyl-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93126684
cyclohexyl-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93126685
(2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 98624541
1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one
CID 93126728

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 93126630) is (3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is CCC[C@@H](C)c1nc(N2CCN(C(=O)c3cccc(F)c3)CC2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of (3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is ZCJWFNMYOCZFDU-LJQANCHMSA-N. The full InChI is InChI=1S/C27H29FN6O/c1-3-8-19(2)24-30-25(23-18-29-34(26(23)31-24)22-11-5-4-6-12-22)32-13-15-33(16-14-32)27(35)20-9-7-10-21(28)17-20/h4-7,9-12,17-19H,3,8,13-16H2,1-2H3/t19-/m1/s1.
What are the key properties of (3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
(3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 472.57 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 93126630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).