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

C29H29N5O — CID 57431800

IUPAC4-(benzhydrylamino)-2-(benzylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(NCc3ccccc3)nc2C1=O
InChIInChI=1S/C29H29N5O/c1-20(2)34-19-24-26(28(34)35)32-29(30-18-21-12-6-3-7-13-21)33-27(24)31-25(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,25H,18-19H2,1-2H3,(H2,30,31,32,33)
InChIKeyALIQSESGGWAGQX-UHFFFAOYSA-N
MW463.59 g/mol
LogP5.65
Rot. Bonds8

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

4-(benzhydrylamino)-2-(benzylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57431800) has the molecular formula C29H29N5O and a molecular weight of 463.59 g/mol. Its IUPAC name is 4-(benzhydrylamino)-2-(benzylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(benzhydrylamino)-2-(benzylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID57431800
Molecular FormulaC29H29N5O
Molecular Weight463.59 g/mol
Exact Mass463.24
IUPAC Name4-(benzhydrylamino)-2-(benzylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(NCc3ccccc3)nc2C1=O
InChIInChI=1S/C29H29N5O/c1-20(2)34-19-24-26(28(34)35)32-29(30-18-21-12-6-3-7-13-21)33-27(24)31-25(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,25H,18-19H2,1-2H3,(H2,30,31,32,33)
InChIKeyALIQSESGGWAGQX-UHFFFAOYSA-N
XLogP5.65
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzhydrylamino)-2-(2-methoxyethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57480939
4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 91355220
4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431771
2-(4-acetylpiperazin-1-yl)-4-[[4-[(dimethylamino)methyl]phenyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 71021279
2-(2,3-dimethylphenyl)-4-(ethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 69084503
2,4-bis(benzylamino)indeno[1,2-d]pyrimidin-5-one
CID 139230802
4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
CID 71021202
2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
CID 11372871
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propylphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431774
2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431822
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57479629
2-(4-acetylpiperazin-1-yl)-4-[(1-methylindol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431922

Frequently Asked Questions

What is the IUPAC name of 4-(benzhydrylamino)-2-(benzylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 4-(benzhydrylamino)-2-(benzylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57431800) is 4-(benzhydrylamino)-2-(benzylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 4-(benzhydrylamino)-2-(benzylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 4-(benzhydrylamino)-2-(benzylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(NCc3ccccc3)nc2C1=O.
What is the InChIKey of 4-(benzhydrylamino)-2-(benzylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is ALIQSESGGWAGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O/c1-20(2)34-19-24-26(28(34)35)32-29(30-18-21-12-6-3-7-13-21)33-27(24)31-25(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,25H,18-19H2,1-2H3,(H2,30,31,32,33).
What are the key properties of 4-(benzhydrylamino)-2-(benzylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
4-(benzhydrylamino)-2-(benzylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 463.59 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzhydrylamino)-2-(benzylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57431800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).