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

C25H29N5O2 — CID 57480939

IUPAC4-(benzhydrylamino)-2-(2-methoxyethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCOCCNc1nc(NC(c2ccccc2)c2ccccc2)c2c(n1)C(=O)N(C(C)C)C2
InChIInChI=1S/C25H29N5O2/c1-17(2)30-16-20-22(24(30)31)28-25(26-14-15-32-3)29-23(20)27-21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,21H,14-16H2,1-3H3,(H2,26,27,28,29)
InChIKeyPFVPOXPBICGXPQ-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.10
Rot. Bonds9

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

4-(benzhydrylamino)-2-(2-methoxyethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57480939) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-(benzhydrylamino)-2-(2-methoxyethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(benzhydrylamino)-2-(2-methoxyethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID57480939
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name4-(benzhydrylamino)-2-(2-methoxyethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCOCCNc1nc(NC(c2ccccc2)c2ccccc2)c2c(n1)C(=O)N(C(C)C)C2
InChIInChI=1S/C25H29N5O2/c1-17(2)30-16-20-22(24(30)31)28-25(26-14-15-32-3)29-23(20)27-21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,21H,14-16H2,1-3H3,(H2,26,27,28,29)
InChIKeyPFVPOXPBICGXPQ-UHFFFAOYSA-N
XLogP4.10
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
CID 53251797
N-(cyclopropylmethyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide
CID 145998143
6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-8,9-dihydro-7H-purine-2-carboxamide
CID 11949605
4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25117612
4-(benzhydrylamino)-2-(4-methylsulfonylpiperazin-1-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25117615
2-(4-acetylpiperazin-1-yl)-4-[2-(4-chlorophenyl)propylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25120809
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25121856
2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25122581
2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)cyclobutyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431769
2-(4-acetylpiperazin-1-yl)-4-(benzhydrylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431796
4-(benzhydrylamino)-2-morpholin-4-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431799
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

Frequently Asked Questions

What is the IUPAC name of 4-(benzhydrylamino)-2-(2-methoxyethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 4-(benzhydrylamino)-2-(2-methoxyethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57480939) is 4-(benzhydrylamino)-2-(2-methoxyethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 4-(benzhydrylamino)-2-(2-methoxyethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 4-(benzhydrylamino)-2-(2-methoxyethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is COCCNc1nc(NC(c2ccccc2)c2ccccc2)c2c(n1)C(=O)N(C(C)C)C2.
What is the InChIKey of 4-(benzhydrylamino)-2-(2-methoxyethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is PFVPOXPBICGXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-17(2)30-16-20-22(24(30)31)28-25(26-14-15-32-3)29-23(20)27-21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,21H,14-16H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 4-(benzhydrylamino)-2-(2-methoxyethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
4-(benzhydrylamino)-2-(2-methoxyethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 431.54 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzhydrylamino)-2-(2-methoxyethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57480939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).