4-[1-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-6-(1,1-dihydroxythian-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one

C30H39F2N5O3S — CID 170308075

About 4-[1-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-6-(1,1-dihydroxythian-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one

4-[1-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-6-(1,1-dihydroxythian-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 170308075) has the molecular formula C30H39F2N5O3S and a molecular weight of 587.74 g/mol. Its IUPAC name is 4-[1-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-6-(1,1-dihydroxythian-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[1-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-6-(1,1-dihydroxythian-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 170308075
• Molecular Formula: C30H39F2N5O3S
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.27
• IUPAC Name: 4-[1-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-6-(1,1-dihydroxythian-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CCN1CCC(C(F)(F)c2cccc(C(C)Nc3nc(C)nc4[nH]c(=O)c(C5CCS(O)(O)CC5)cc34)c2)CC1
• InChI: InChI=1S/C30H39F2N5O3S/c1-4-12-37-13-8-23(9-14-37)30(31,32)24-7-5-6-22(17-24)19(2)33-27-26-18-25(21-10-15-41(39,40)16-11-21)29(38)36-28(26)35-20(3)34-27/h4-7,17-19,21,23,39-40H,1,8-16H2,2-3H3,(H2,33,34,35,36,38)
• InChIKey: XKVAEBYIQDWNAV-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 114.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-6-(1,1-dihydroxythian-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 4-[1-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-6-(1,1-dihydroxythian-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one (CID 170308075) is 4-[1-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-6-(1,1-dihydroxythian-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[1-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-6-(1,1-dihydroxythian-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[1-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-6-(1,1-dihydroxythian-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one is C=CCN1CCC(C(F)(F)c2cccc(C(C)Nc3nc(C)nc4[nH]c(=O)c(C5CCS(O)(O)CC5)cc34)c2)CC1.

What is the InChIKey of 4-[1-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-6-(1,1-dihydroxythian-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is XKVAEBYIQDWNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N5O3S/c1-4-12-37-13-8-23(9-14-37)30(31,32)24-7-5-6-22(17-24)19(2)33-27-26-18-25(21-10-15-41(39,40)16-11-21)29(38)36-28(26)35-20(3)34-27/h4-7,17-19,21,23,39-40H,1,8-16H2,2-3H3,(H2,33,34,35,36,38).

What are the key properties of 4-[1-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-6-(1,1-dihydroxythian-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?

4-[1-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-6-(1,1-dihydroxythian-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 587.74 g/mol, XLogP of 6.42, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-6-(1,1-dihydroxythian-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170308075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).