5-(cyclopropylamino)-3-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one

C25H33N7O3S — CID 50923268

IUPAC5-(cyclopropylamino)-3-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCN1CCN(CCNc2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CC4)n3)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C25H33N7O3S/c1-30-10-12-32(13-11-30)9-8-26-19-7-4-17(14-22(19)36(3,34)35)20-15-21-23(25(33)31(2)16-27-21)24(29-20)28-18-5-6-18/h4,7,14-16,18,26H,5-6,8-13H2,1-3H3,(H,28,29)
InChIKeyXMIDDUJXKRFCGW-UHFFFAOYSA-N
MW511.65 g/mol
LogP1.63
Rot. Bonds8

About 5-(cyclopropylamino)-3-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one

5-(cyclopropylamino)-3-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50923268) has the molecular formula C25H33N7O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is 5-(cyclopropylamino)-3-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(cyclopropylamino)-3-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one
PubChem CID50923268
Molecular FormulaC25H33N7O3S
Molecular Weight511.65 g/mol
Exact Mass511.24
IUPAC Name5-(cyclopropylamino)-3-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCN1CCN(CCNc2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CC4)n3)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C25H33N7O3S/c1-30-10-12-32(13-11-30)9-8-26-19-7-4-17(14-22(19)36(3,34)35)20-15-21-23(25(33)31(2)16-27-21)24(29-20)28-18-5-6-18/h4,7,14-16,18,26H,5-6,8-13H2,1-3H3,(H,28,29)
InChIKeyXMIDDUJXKRFCGW-UHFFFAOYSA-N
XLogP1.63
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylamino)-3-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(cyclopropylamino)-3-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one (CID 50923268) is 5-(cyclopropylamino)-3-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(cyclopropylamino)-3-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(cyclopropylamino)-3-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one is CN1CCN(CCNc2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CC4)n3)cc2S(C)(=O)=O)CC1.
What is the InChIKey of 5-(cyclopropylamino)-3-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XMIDDUJXKRFCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3S/c1-30-10-12-32(13-11-30)9-8-26-19-7-4-17(14-22(19)36(3,34)35)20-15-21-23(25(33)31(2)16-27-21)24(29-20)28-18-5-6-18/h4,7,14-16,18,26H,5-6,8-13H2,1-3H3,(H,28,29).
What are the key properties of 5-(cyclopropylamino)-3-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one?
5-(cyclopropylamino)-3-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 511.65 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylamino)-3-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50923268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).