7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one

C26H30FN7O3S — CID 164625313

IUPAC7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one
SMILESCC1=C(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2F)NC2C=CC(c3cnn(C4CC4)c3)=CN2C1=O
InChIInChI=1S/C26H30FN7O3S/c1-17-25(29-23-7-6-21(13-22(23)27)38(36,37)32-11-9-31(2)10-12-32)30-24-8-3-18(15-33(24)26(17)35)19-14-28-34(16-19)20-4-5-20/h3,6-8,13-16,20,24,29-30H,4-5,9-12H2,1-2H3
InChIKeyPMHCSLRDQVEIIJ-UHFFFAOYSA-N
MW539.64 g/mol
LogP2.31
Rot. Bonds6

About 7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one

7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 164625313) has the molecular formula C26H30FN7O3S and a molecular weight of 539.64 g/mol. Its IUPAC name is 7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one
PubChem CID164625313
Molecular FormulaC26H30FN7O3S
Molecular Weight539.64 g/mol
Exact Mass539.21
IUPAC Name7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one
SMILESCC1=C(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2F)NC2C=CC(c3cnn(C4CC4)c3)=CN2C1=O
InChIInChI=1S/C26H30FN7O3S/c1-17-25(29-23-7-6-21(13-22(23)27)38(36,37)32-11-9-31(2)10-12-32)30-24-8-3-18(15-33(24)26(17)35)19-14-28-34(16-19)20-4-5-20/h3,6-8,13-16,20,24,29-30H,4-5,9-12H2,1-2H3
InChIKeyPMHCSLRDQVEIIJ-UHFFFAOYSA-N
XLogP2.31
TPSA102.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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3-{[4-(2-Fluorophenyl)piperazin-1-YL]sulfonyl}-N1-dimethyl-1H-pyrazole-4-carboxamide
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N-(2-(1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamido)ethyl)-4-(phenylsulfonamido)piperidine-1-carboxamide
CID 66686264
4-(benzenesulfonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
CID 66686640
4-(benzenesulfonyl)-3,5-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
CID 66686805
1-[2-(diethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
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1-[2-(1-azaspiro[5.11]heptadecan-2-yl)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-quinazoline-6-sulfonamide
CID 134183476
3-fluoro-4-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]benzenesulfonamide
CID 137166951
N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 163424675
1-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]pyrazol-1-yl]-N-methylmethanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one (CID 164625313) is 7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one is CC1=C(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2F)NC2C=CC(c3cnn(C4CC4)c3)=CN2C1=O.
What is the InChIKey of 7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is PMHCSLRDQVEIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O3S/c1-17-25(29-23-7-6-21(13-22(23)27)38(36,37)32-11-9-31(2)10-12-32)30-24-8-3-18(15-33(24)26(17)35)19-14-28-34(16-19)20-4-5-20/h3,6-8,13-16,20,24,29-30H,4-5,9-12H2,1-2H3.
What are the key properties of 7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one?
7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 539.64 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 164625313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).