3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(thiophen-2-ylmethyl)benzamide

C61H63F4N11O5S — CID 159982916

About 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(thiophen-2-ylmethyl)benzamide

3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 159982916) has the molecular formula C61H63F4N11O5S and a molecular weight of 1138.31 g/mol. Its IUPAC name is 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(thiophen-2-ylmethyl)benzamide
• PubChem CID: 159982916
• Molecular Formula: C61H63F4N11O5S
• Molecular Weight: 1138.31 g/mol
• Exact Mass: 1137.47
• IUPAC Name: 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(thiophen-2-ylmethyl)benzamide
• SMILES: CCN(CC)CCCNc1nc(-c2cc(C(=O)NCc3cccs3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.CCN(CC)CCCNc1nc(-c2cc(C(=O)O)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
• InChI: InChI=1S/C33H34F2N6O2S.C28H29F2N5O3/c1-4-40(5-2)17-8-16-36-33-38-29(25-19-22(13-12-21(25)3)32(43)37-20-23-9-7-18-44-23)24-14-15-28(42)41(31(24)39-33)30-26(34)10-6-11-27(30)35;1-4-34(5-2)15-7-14-31-28-32-24(20-16-18(27(37)38)11-10-17(20)3)19-12-13-23(36)35(26(19)33-28)25-21(29)8-6-9-22(25)30/h6-7,9-15,18-19H,4-5,8,16-17,20H2,1-3H3,(H,37,43)(H,36,38,39);6,8-13,16H,4-5,7,14-15H2,1-3H3,(H,37,38)(H,31,32,33)
• InChIKey: OFZQTAYLZOKKDH-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 192.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.31
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(thiophen-2-ylmethyl)benzamide?

The IUPAC name of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(thiophen-2-ylmethyl)benzamide (CID 159982916) is 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(thiophen-2-ylmethyl)benzamide.

What is the SMILES notation for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(thiophen-2-ylmethyl)benzamide?

The canonical SMILES for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(thiophen-2-ylmethyl)benzamide is CCN(CC)CCCNc1nc(-c2cc(C(=O)NCc3cccs3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.CCN(CC)CCCNc1nc(-c2cc(C(=O)O)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.

What is the InChIKey of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(thiophen-2-ylmethyl)benzamide?

The InChIKey is OFZQTAYLZOKKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N6O2S.C28H29F2N5O3/c1-4-40(5-2)17-8-16-36-33-38-29(25-19-22(13-12-21(25)3)32(43)37-20-23-9-7-18-44-23)24-14-15-28(42)41(31(24)39-33)30-26(34)10-6-11-27(30)35;1-4-34(5-2)15-7-14-31-28-32-24(20-16-18(27(37)38)11-10-17(20)3)19-12-13-23(36)35(26(19)33-28)25-21(29)8-6-9-22(25)30/h6-7,9-15,18-19H,4-5,8,16-17,20H2,1-3H3,(H,37,43)(H,36,38,39);6,8-13,16H,4-5,7,14-15H2,1-3H3,(H,37,38)(H,31,32,33).

What are the key properties of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(thiophen-2-ylmethyl)benzamide?

3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 1138.31 g/mol, XLogP of 11.05, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 159982916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).