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

C29H34N6O — CID 93126616

IUPAC1-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCCC[C@@H](C)c1nc(N2CCN(C(=O)CCc3ccccc3)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C29H34N6O/c1-3-10-22(2)27-31-28(25-21-30-35(29(25)32-27)24-13-8-5-9-14-24)34-19-17-33(18-20-34)26(36)16-15-23-11-6-4-7-12-23/h4-9,11-14,21-22H,3,10,15-20H2,1-2H3/t22-/m1/s1
InChIKeyMXEZFDVBPHCZEW-JOCHJYFZSA-N
MW482.63 g/mol
LogP5.00
Rot. Bonds8

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

1-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 93126616) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID93126616
Molecular FormulaC29H34N6O
Molecular Weight482.63 g/mol
Exact Mass482.28
IUPAC Name1-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCCC[C@@H](C)c1nc(N2CCN(C(=O)CCc3ccccc3)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C29H34N6O/c1-3-10-22(2)27-31-28(25-21-30-35(29(25)32-27)24-13-8-5-9-14-24)34-19-17-33(18-20-34)26(36)16-15-23-11-6-4-7-12-23/h4-9,11-14,21-22H,3,10,15-20H2,1-2H3/t22-/m1/s1
InChIKeyMXEZFDVBPHCZEW-JOCHJYFZSA-N
XLogP5.00
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
CID 93126692
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
3-cyclopentyl-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
CID 93126687
[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 93126671
cyclohexyl-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93126685
cyclohexyl-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93126684
(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
(3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93126630
naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42806386
1-[4-[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 93140905
(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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one (CID 93126616) is 1-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one is CCC[C@@H](C)c1nc(N2CCN(C(=O)CCc3ccccc3)CC2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of 1-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is MXEZFDVBPHCZEW-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H34N6O/c1-3-10-22(2)27-31-28(25-21-30-35(29(25)32-27)24-13-8-5-9-14-24)34-19-17-33(18-20-34)26(36)16-15-23-11-6-4-7-12-23/h4-9,11-14,21-22H,3,10,15-20H2,1-2H3/t22-/m1/s1.
What are the key properties of 1-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one?
1-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 482.63 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 93126616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).