5-(cyclopropylamino)-7-[3-(4-ethylpiperazin-1-yl)-4-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one

C24H30N6O3S — CID 50923699

IUPAC5-(cyclopropylamino)-7-[3-(4-ethylpiperazin-1-yl)-4-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCCN1CCN(c2cc(-c3cc4ncn(C)c(=O)c4c(NC4CC4)n3)ccc2S(C)(=O)=O)CC1
InChIInChI=1S/C24H30N6O3S/c1-4-29-9-11-30(12-10-29)20-13-16(5-8-21(20)34(3,32)33)18-14-19-22(24(31)28(2)15-25-19)23(27-18)26-17-6-7-17/h5,8,13-15,17H,4,6-7,9-12H2,1-3H3,(H,26,27)
InChIKeyHMZLNKVPOCZFKU-UHFFFAOYSA-N
MW482.61 g/mol
LogP2.12
Rot. Bonds6

About 5-(cyclopropylamino)-7-[3-(4-ethylpiperazin-1-yl)-4-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one

5-(cyclopropylamino)-7-[3-(4-ethylpiperazin-1-yl)-4-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 50923699) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 5-(cyclopropylamino)-7-[3-(4-ethylpiperazin-1-yl)-4-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(cyclopropylamino)-7-[3-(4-ethylpiperazin-1-yl)-4-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID50923699
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Name5-(cyclopropylamino)-7-[3-(4-ethylpiperazin-1-yl)-4-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCCN1CCN(c2cc(-c3cc4ncn(C)c(=O)c4c(NC4CC4)n3)ccc2S(C)(=O)=O)CC1
InChIInChI=1S/C24H30N6O3S/c1-4-29-9-11-30(12-10-29)20-13-16(5-8-21(20)34(3,32)33)18-14-19-22(24(31)28(2)15-25-19)23(27-18)26-17-6-7-17/h5,8,13-15,17H,4,6-7,9-12H2,1-3H3,(H,26,27)
InChIKeyHMZLNKVPOCZFKU-UHFFFAOYSA-N
XLogP2.12
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylamino)-7-[3-(4-ethylpiperazin-1-yl)-4-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(cyclopropylamino)-7-[3-(4-ethylpiperazin-1-yl)-4-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 50923699) is 5-(cyclopropylamino)-7-[3-(4-ethylpiperazin-1-yl)-4-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(cyclopropylamino)-7-[3-(4-ethylpiperazin-1-yl)-4-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(cyclopropylamino)-7-[3-(4-ethylpiperazin-1-yl)-4-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one is CCN1CCN(c2cc(-c3cc4ncn(C)c(=O)c4c(NC4CC4)n3)ccc2S(C)(=O)=O)CC1.
What is the InChIKey of 5-(cyclopropylamino)-7-[3-(4-ethylpiperazin-1-yl)-4-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HMZLNKVPOCZFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-4-29-9-11-30(12-10-29)20-13-16(5-8-21(20)34(3,32)33)18-14-19-22(24(31)28(2)15-25-19)23(27-18)26-17-6-7-17/h5,8,13-15,17H,4,6-7,9-12H2,1-3H3,(H,26,27).
What are the key properties of 5-(cyclopropylamino)-7-[3-(4-ethylpiperazin-1-yl)-4-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
5-(cyclopropylamino)-7-[3-(4-ethylpiperazin-1-yl)-4-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 482.61 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylamino)-7-[3-(4-ethylpiperazin-1-yl)-4-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50923699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).