7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfinylanilino]-3-methylpyrido[1,2-a]pyrimidin-4-one

C26H28FN7O2S — CID 171639015

IUPAC7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfinylanilino]-3-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1c(Nc2ccc(S(=O)N3CCN(C)CC3)cc2F)nc2ccc(-c3cnn(C4CC4)c3)cn2c1=O
InChIInChI=1S/C26H28FN7O2S/c1-17-25(29-23-7-6-21(13-22(23)27)37(36)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/h3,6-8,13-16,20,29H,4-5,9-12H2,1-2H3
InChIKeyFTHCQUUMXWTZLW-UHFFFAOYSA-N
MW521.62 g/mol
LogP3.35
Rot. Bonds6

About 7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfinylanilino]-3-methylpyrido[1,2-a]pyrimidin-4-one

7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfinylanilino]-3-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 171639015) has the molecular formula C26H28FN7O2S and a molecular weight of 521.62 g/mol. Its IUPAC name is 7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfinylanilino]-3-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfinylanilino]-3-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID171639015
Molecular FormulaC26H28FN7O2S
Molecular Weight521.62 g/mol
Exact Mass521.20
IUPAC Name7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfinylanilino]-3-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1c(Nc2ccc(S(=O)N3CCN(C)CC3)cc2F)nc2ccc(-c3cnn(C4CC4)c3)cn2c1=O
InChIInChI=1S/C26H28FN7O2S/c1-17-25(29-23-7-6-21(13-22(23)27)37(36)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/h3,6-8,13-16,20,29H,4-5,9-12H2,1-2H3
InChIKeyFTHCQUUMXWTZLW-UHFFFAOYSA-N
XLogP3.35
TPSA87.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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)sulfinylanilino]-3-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfinylanilino]-3-methylpyrido[1,2-a]pyrimidin-4-one (CID 171639015) is 7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfinylanilino]-3-methylpyrido[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)sulfinylanilino]-3-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfinylanilino]-3-methylpyrido[1,2-a]pyrimidin-4-one is Cc1c(Nc2ccc(S(=O)N3CCN(C)CC3)cc2F)nc2ccc(-c3cnn(C4CC4)c3)cn2c1=O.
What is the InChIKey of 7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfinylanilino]-3-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is FTHCQUUMXWTZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2S/c1-17-25(29-23-7-6-21(13-22(23)27)37(36)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/h3,6-8,13-16,20,29H,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)sulfinylanilino]-3-methylpyrido[1,2-a]pyrimidin-4-one?
7-(1-cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfinylanilino]-3-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 521.62 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 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)sulfinylanilino]-3-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 171639015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).