(2S)-2-phenyl-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one

C28H32N6O — CID 93126527

IUPAC(2S)-2-phenyl-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESCCCc1nc(N2CCN(C(=O)[C@@H](CC)c3ccccc3)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C28H32N6O/c1-3-11-25-30-26(24-20-29-34(27(24)31-25)22-14-9-6-10-15-22)32-16-18-33(19-17-32)28(35)23(4-2)21-12-7-5-8-13-21/h5-10,12-15,20,23H,3-4,11,16-19H2,1-2H3/t23-/m0/s1
InChIKeyWPZLNXDRUBGNKY-QHCPKHFHSA-N
MW468.61 g/mol
LogP4.61
Rot. Bonds7

About (2S)-2-phenyl-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one

(2S)-2-phenyl-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one (PubChem CID 93126527) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is (2S)-2-phenyl-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-phenyl-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
PubChem CID93126527
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name(2S)-2-phenyl-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESCCCc1nc(N2CCN(C(=O)[C@@H](CC)c3ccccc3)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C28H32N6O/c1-3-11-25-30-26(24-20-29-34(27(24)31-25)22-14-9-6-10-15-22)32-16-18-33(19-17-32)28(35)23(4-2)21-12-7-5-8-13-21/h5-10,12-15,20,23H,3-4,11,16-19H2,1-2H3/t23-/m0/s1
InChIKeyWPZLNXDRUBGNKY-QHCPKHFHSA-N
XLogP4.61
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 93126529
(2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
CID 93126543
(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-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-methylbutan-1-one
CID 42671829
(2S)-1-[4-(6-butyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 93126060
1-[4-[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 93140905
[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 42671831
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
1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 42671817
2-methyl-1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
CID 42675626
(2-chlorophenyl)-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 83282746

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-phenyl-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one (CID 93126527) is (2S)-2-phenyl-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-phenyl-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-phenyl-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one is CCCc1nc(N2CCN(C(=O)[C@@H](CC)c3ccccc3)CC2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of (2S)-2-phenyl-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The InChIKey is WPZLNXDRUBGNKY-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H32N6O/c1-3-11-25-30-26(24-20-29-34(27(24)31-25)22-14-9-6-10-15-22)32-16-18-33(19-17-32)28(35)23(4-2)21-12-7-5-8-13-21/h5-10,12-15,20,23H,3-4,11,16-19H2,1-2H3/t23-/m0/s1.
What are the key properties of (2S)-2-phenyl-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one?
(2S)-2-phenyl-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one has a molecular weight of 468.61 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 93126527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).