2-[4-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide

C30H37N7O2 — CID 57431802

IUPAC2-[4-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCN(CC(=O)N(C)C)CC3)nc2C1=O
InChIInChI=1S/C30H37N7O2/c1-21(2)37-19-24-27(29(37)39)32-30(36-17-15-35(16-18-36)20-25(38)34(3)4)33-28(24)31-26(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,21,26H,15-20H2,1-4H3,(H,31,32,33)
InChIKeyYUCRALCIVJRUKP-UHFFFAOYSA-N
MW527.67 g/mol
LogP3.25
Rot. Bonds8

About 2-[4-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide

2-[4-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide (PubChem CID 57431802) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-[4-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide
PubChem CID57431802
Molecular FormulaC30H37N7O2
Molecular Weight527.67 g/mol
Exact Mass527.30
IUPAC Name2-[4-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCN(CC(=O)N(C)C)CC3)nc2C1=O
InChIInChI=1S/C30H37N7O2/c1-21(2)37-19-24-27(29(37)39)32-30(36-17-15-35(16-18-36)20-25(38)34(3)4)33-28(24)31-26(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,21,26H,15-20H2,1-4H3,(H,31,32,33)
InChIKeyYUCRALCIVJRUKP-UHFFFAOYSA-N
XLogP3.25
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide (CID 57431802) is 2-[4-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide is CC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCN(CC(=O)N(C)C)CC3)nc2C1=O.
What is the InChIKey of 2-[4-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is YUCRALCIVJRUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-21(2)37-19-24-27(29(37)39)32-30(36-17-15-35(16-18-36)20-25(38)34(3)4)33-28(24)31-26(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,21,26H,15-20H2,1-4H3,(H,31,32,33).
What are the key properties of 2-[4-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide?
2-[4-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 527.67 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 57431802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).