6-[4-(4-acetylanilino)butyl]-5-(3,4-dimethoxyphenyl)-1,3-dimethyl-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-7-one

C30H39N5O4 — CID 143039678

IUPAC6-[4-(4-acetylanilino)butyl]-5-(3,4-dimethoxyphenyl)-1,3-dimethyl-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCC1(C)NN(C)c2c1nc(-c1ccc(OC)c(OC)c1)n(CCCCNc1ccc(C(C)=O)cc1)c2=O
InChIInChI=1S/C30H39N5O4/c1-7-16-30(3)27-26(34(4)33-30)29(37)35(28(32-27)22-12-15-24(38-5)25(19-22)39-6)18-9-8-17-31-23-13-10-21(11-14-23)20(2)36/h10-15,19,31,33H,7-9,16-18H2,1-6H3
InChIKeyGITMIUTYFFMMBR-UHFFFAOYSA-N
MW533.67 g/mol
LogP4.99
Rot. Bonds12

About 6-[4-(4-acetylanilino)butyl]-5-(3,4-dimethoxyphenyl)-1,3-dimethyl-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-7-one

6-[4-(4-acetylanilino)butyl]-5-(3,4-dimethoxyphenyl)-1,3-dimethyl-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 143039678) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is 6-[4-(4-acetylanilino)butyl]-5-(3,4-dimethoxyphenyl)-1,3-dimethyl-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[4-(4-acetylanilino)butyl]-5-(3,4-dimethoxyphenyl)-1,3-dimethyl-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID143039678
Molecular FormulaC30H39N5O4
Molecular Weight533.67 g/mol
Exact Mass533.30
IUPAC Name6-[4-(4-acetylanilino)butyl]-5-(3,4-dimethoxyphenyl)-1,3-dimethyl-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCC1(C)NN(C)c2c1nc(-c1ccc(OC)c(OC)c1)n(CCCCNc1ccc(C(C)=O)cc1)c2=O
InChIInChI=1S/C30H39N5O4/c1-7-16-30(3)27-26(34(4)33-30)29(37)35(28(32-27)22-12-15-24(38-5)25(19-22)39-6)18-9-8-17-31-23-13-10-21(11-14-23)20(2)36/h10-15,19,31,33H,7-9,16-18H2,1-6H3
InChIKeyGITMIUTYFFMMBR-UHFFFAOYSA-N
XLogP4.99
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 6-[4-(4-acetylanilino)butyl]-5-(3,4-dimethoxyphenyl)-1,3-dimethyl-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[4-(4-acetylanilino)butyl]-5-(3,4-dimethoxyphenyl)-1,3-dimethyl-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-7-one (CID 143039678) is 6-[4-(4-acetylanilino)butyl]-5-(3,4-dimethoxyphenyl)-1,3-dimethyl-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[4-(4-acetylanilino)butyl]-5-(3,4-dimethoxyphenyl)-1,3-dimethyl-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[4-(4-acetylanilino)butyl]-5-(3,4-dimethoxyphenyl)-1,3-dimethyl-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-7-one is CCCC1(C)NN(C)c2c1nc(-c1ccc(OC)c(OC)c1)n(CCCCNc1ccc(C(C)=O)cc1)c2=O.
What is the InChIKey of 6-[4-(4-acetylanilino)butyl]-5-(3,4-dimethoxyphenyl)-1,3-dimethyl-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is GITMIUTYFFMMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-7-16-30(3)27-26(34(4)33-30)29(37)35(28(32-27)22-12-15-24(38-5)25(19-22)39-6)18-9-8-17-31-23-13-10-21(11-14-23)20(2)36/h10-15,19,31,33H,7-9,16-18H2,1-6H3.
What are the key properties of 6-[4-(4-acetylanilino)butyl]-5-(3,4-dimethoxyphenyl)-1,3-dimethyl-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-7-one?
6-[4-(4-acetylanilino)butyl]-5-(3,4-dimethoxyphenyl)-1,3-dimethyl-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 533.67 g/mol, XLogP of 4.99, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-acetylanilino)butyl]-5-(3,4-dimethoxyphenyl)-1,3-dimethyl-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 143039678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).