ethyl 2-[[8-[(4-carbamoylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C27H33N7O4S — CID 87353007

About ethyl 2-[[8-[(4-carbamoylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[8-[(4-carbamoylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 87353007) has the molecular formula C27H33N7O4S and a molecular weight of 551.67 g/mol. Its IUPAC name is ethyl 2-[[8-[(4-carbamoylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[8-[(4-carbamoylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 87353007
• Molecular Formula: C27H33N7O4S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.23
• IUPAC Name: ethyl 2-[[8-[(4-carbamoylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)c3c(n2)N(Cc2ccc(C(N)=O)cc2)CCC3)nc1C
• InChI: InChI=1S/C27H33N7O4S/c1-3-38-25(37)21-16(2)29-27(39-21)32-26-30-23(33-13-10-19(35)11-14-33)20-5-4-12-34(24(20)31-26)15-17-6-8-18(9-7-17)22(28)36/h6-9,19,35H,3-5,10-15H2,1-2H3,(H2,28,36)(H,29,30,31,32)
• InChIKey: NATXVBXTHRJJFP-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[8-[(4-carbamoylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[8-[(4-carbamoylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 87353007) is ethyl 2-[[8-[(4-carbamoylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[8-[(4-carbamoylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[8-[(4-carbamoylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)c3c(n2)N(Cc2ccc(C(N)=O)cc2)CCC3)nc1C.

What is the InChIKey of ethyl 2-[[8-[(4-carbamoylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is NATXVBXTHRJJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4S/c1-3-38-25(37)21-16(2)29-27(39-21)32-26-30-23(33-13-10-19(35)11-14-33)20-5-4-12-34(24(20)31-26)15-17-6-8-18(9-7-17)22(28)36/h6-9,19,35H,3-5,10-15H2,1-2H3,(H2,28,36)(H,29,30,31,32).

What are the key properties of ethyl 2-[[8-[(4-carbamoylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[8-[(4-carbamoylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 551.67 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[8-[(4-carbamoylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87353007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).