4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]piperazine-2-carboxylic acid

C38H34ClF2N11O4S — CID 142613536

About 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]piperazine-2-carboxylic acid

4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]piperazine-2-carboxylic acid (PubChem CID 142613536) has the molecular formula C38H34ClF2N11O4S and a molecular weight of 814.28 g/mol. Its IUPAC name is 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]piperazine-2-carboxylic acid
• PubChem CID: 142613536
• Molecular Formula: C38H34ClF2N11O4S
• Molecular Weight: 814.28 g/mol
• Exact Mass: 813.22
• IUPAC Name: 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]piperazine-2-carboxylic acid
• SMILES: COC(=O)C1=C(CN2CCN(c3cc(F)cc(N4CCc5nc(-c6ncccn6)ncc5C4C)n3)C(C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C38H34ClF2N11O4S/c1-20-24-17-45-34(33-42-7-3-8-43-33)46-26(24)6-10-51(20)29-15-22(41)16-30(48-29)52-12-11-50(19-28(52)37(53)54)18-27-31(38(55)56-2)32(23-5-4-21(40)14-25(23)39)49-35(47-27)36-44-9-13-57-36/h3-5,7-9,13-17,20,28,32H,6,10-12,18-19H2,1-2H3,(H,47,49)(H,53,54)/t20?,28?,32-/m0/s1
• InChIKey: JVRGKGVPCNDRNN-CHNNDRKKSA-N
• XLogP: 4.63
• TPSA: 175.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.28
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]piperazine-2-carboxylic acid?

The IUPAC name of 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]piperazine-2-carboxylic acid (CID 142613536) is 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]piperazine-2-carboxylic acid.

What is the SMILES notation for 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]piperazine-2-carboxylic acid?

The canonical SMILES for 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]piperazine-2-carboxylic acid is COC(=O)C1=C(CN2CCN(c3cc(F)cc(N4CCc5nc(-c6ncccn6)ncc5C4C)n3)C(C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]piperazine-2-carboxylic acid?

The InChIKey is JVRGKGVPCNDRNN-CHNNDRKKSA-N. The full InChI is InChI=1S/C38H34ClF2N11O4S/c1-20-24-17-45-34(33-42-7-3-8-43-33)46-26(24)6-10-51(20)29-15-22(41)16-30(48-29)52-12-11-50(19-28(52)37(53)54)18-27-31(38(55)56-2)32(23-5-4-21(40)14-25(23)39)49-35(47-27)36-44-9-13-57-36/h3-5,7-9,13-17,20,28,32H,6,10-12,18-19H2,1-2H3,(H,47,49)(H,53,54)/t20?,28?,32-/m0/s1.

What are the key properties of 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]piperazine-2-carboxylic acid?

4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]piperazine-2-carboxylic acid has a molecular weight of 814.28 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 142613536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).