7-[4-(4-ethylpiperazin-1-yl)-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

C24H32N6O3S — CID 50923558

IUPAC7-[4-(4-ethylpiperazin-1-yl)-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCCN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C24H32N6O3S/c1-6-29-9-11-30(12-10-29)20-8-7-17(13-21(20)34(5,32)33)18-14-19-22(23(27-18)26-16(2)3)24(31)28(4)15-25-19/h7-8,13-16H,6,9-12H2,1-5H3,(H,26,27)
InChIKeyIZSGLRQDLHJSQC-UHFFFAOYSA-N
MW484.63 g/mol
LogP2.36
Rot. Bonds6

About 7-[4-(4-ethylpiperazin-1-yl)-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

7-[4-(4-ethylpiperazin-1-yl)-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50923558) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is 7-[4-(4-ethylpiperazin-1-yl)-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(4-ethylpiperazin-1-yl)-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID50923558
Molecular FormulaC24H32N6O3S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Name7-[4-(4-ethylpiperazin-1-yl)-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCCN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C24H32N6O3S/c1-6-29-9-11-30(12-10-29)20-8-7-17(13-21(20)34(5,32)33)18-14-19-22(23(27-18)26-16(2)3)24(31)28(4)15-25-19/h7-8,13-16H,6,9-12H2,1-5H3,(H,26,27)
InChIKeyIZSGLRQDLHJSQC-UHFFFAOYSA-N
XLogP2.36
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-ethylpiperazin-1-yl)-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[4-(4-ethylpiperazin-1-yl)-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 50923558) is 7-[4-(4-ethylpiperazin-1-yl)-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(4-ethylpiperazin-1-yl)-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-(4-ethylpiperazin-1-yl)-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is CCN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2S(C)(=O)=O)CC1.
What is the InChIKey of 7-[4-(4-ethylpiperazin-1-yl)-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is IZSGLRQDLHJSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3S/c1-6-29-9-11-30(12-10-29)20-8-7-17(13-21(20)34(5,32)33)18-14-19-22(23(27-18)26-16(2)3)24(31)28(4)15-25-19/h7-8,13-16H,6,9-12H2,1-5H3,(H,26,27).
What are the key properties of 7-[4-(4-ethylpiperazin-1-yl)-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
7-[4-(4-ethylpiperazin-1-yl)-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 484.63 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-ethylpiperazin-1-yl)-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50923558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).