[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C30H39N5O4 — CID 170306761

IUPAC[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(CC1=O)C2(C)C.COc1ccc(-c2ccnc3cc(C(=O)N4CCN[C@@H](C)C4)nn23)cc1OC
InChIInChI=1S/C20H23N5O3.C10H16O/c1-13-12-24(9-8-21-13)20(26)15-11-19-22-7-6-16(25(19)23-15)14-4-5-17(27-2)18(10-14)28-3;1-9(2)7-4-5-10(9,3)8(11)6-7/h4-7,10-11,13,21H,8-9,12H2,1-3H3;7H,4-6H2,1-3H3/t13-;/m0./s1
InChIKeyVECDMVUCYZAOEF-ZOWNYOTGSA-N
MW533.67 g/mol
LogP4.25
Rot. Bonds4

About [7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 170306761) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is [7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID170306761
Molecular FormulaC30H39N5O4
Molecular Weight533.67 g/mol
Exact Mass533.30
IUPAC Name[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(CC1=O)C2(C)C.COc1ccc(-c2ccnc3cc(C(=O)N4CCN[C@@H](C)C4)nn23)cc1OC
InChIInChI=1S/C20H23N5O3.C10H16O/c1-13-12-24(9-8-21-13)20(26)15-11-19-22-7-6-16(25(19)23-15)14-4-5-17(27-2)18(10-14)28-3;1-9(2)7-4-5-10(9,3)8(11)6-7/h4-7,10-11,13,21H,8-9,12H2,1-3H3;7H,4-6H2,1-3H3/t13-;/m0./s1
InChIKeyVECDMVUCYZAOEF-ZOWNYOTGSA-N
XLogP4.25
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of [7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 170306761) is [7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for [7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for [7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(CC1=O)C2(C)C.COc1ccc(-c2ccnc3cc(C(=O)N4CCN[C@@H](C)C4)nn23)cc1OC.
What is the InChIKey of [7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is VECDMVUCYZAOEF-ZOWNYOTGSA-N. The full InChI is InChI=1S/C20H23N5O3.C10H16O/c1-13-12-24(9-8-21-13)20(26)15-11-19-22-7-6-16(25(19)23-15)14-4-5-17(27-2)18(10-14)28-3;1-9(2)7-4-5-10(9,3)8(11)6-7/h4-7,10-11,13,21H,8-9,12H2,1-3H3;7H,4-6H2,1-3H3/t13-;/m0./s1.
What are the key properties of [7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 533.67 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 170306761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).