4-(benzhydrylamino)-2-(4-methylsulfonylpiperazin-1-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

C27H32N6O3S — CID 25117615

IUPAC4-(benzhydrylamino)-2-(4-methylsulfonylpiperazin-1-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCN(S(C)(=O)=O)CC3)nc2C1=O
InChIInChI=1S/C27H32N6O3S/c1-19(2)33-18-22-24(26(33)34)29-27(31-14-16-32(17-15-31)37(3,35)36)30-25(22)28-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,19,23H,14-18H2,1-3H3,(H,28,29,30)
InChIKeyIJNLEZBNSKBHNS-UHFFFAOYSA-N
MW520.66 g/mol
LogP3.12
Rot. Bonds7

About 4-(benzhydrylamino)-2-(4-methylsulfonylpiperazin-1-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

4-(benzhydrylamino)-2-(4-methylsulfonylpiperazin-1-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 25117615) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is 4-(benzhydrylamino)-2-(4-methylsulfonylpiperazin-1-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(benzhydrylamino)-2-(4-methylsulfonylpiperazin-1-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID25117615
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC Name4-(benzhydrylamino)-2-(4-methylsulfonylpiperazin-1-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCN(S(C)(=O)=O)CC3)nc2C1=O
InChIInChI=1S/C27H32N6O3S/c1-19(2)33-18-22-24(26(33)34)29-27(31-14-16-32(17-15-31)37(3,35)36)30-25(22)28-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,19,23H,14-18H2,1-3H3,(H,28,29,30)
InChIKeyIJNLEZBNSKBHNS-UHFFFAOYSA-N
XLogP3.12
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(benzhydrylamino)-2-(4-methylsulfonylpiperazin-1-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 4-(benzhydrylamino)-2-(4-methylsulfonylpiperazin-1-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 25117615) is 4-(benzhydrylamino)-2-(4-methylsulfonylpiperazin-1-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 4-(benzhydrylamino)-2-(4-methylsulfonylpiperazin-1-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 4-(benzhydrylamino)-2-(4-methylsulfonylpiperazin-1-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCN(S(C)(=O)=O)CC3)nc2C1=O.
What is the InChIKey of 4-(benzhydrylamino)-2-(4-methylsulfonylpiperazin-1-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is IJNLEZBNSKBHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-19(2)33-18-22-24(26(33)34)29-27(31-14-16-32(17-15-31)37(3,35)36)30-25(22)28-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,19,23H,14-18H2,1-3H3,(H,28,29,30).
What are the key properties of 4-(benzhydrylamino)-2-(4-methylsulfonylpiperazin-1-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
4-(benzhydrylamino)-2-(4-methylsulfonylpiperazin-1-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 520.66 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzhydrylamino)-2-(4-methylsulfonylpiperazin-1-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 25117615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).