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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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).