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

C27H32N8O6S2 — CID 10009162

IUPACethyl 4-methyl-2-[[8-[[4-(methylsulfonylcarbamoyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCNC(=O)C3)c3c(n2)N(Cc2ccc(C(=O)NS(C)(=O)=O)cc2)CCC3)nc1C
InChIInChI=1S/C27H32N8O6S2/c1-4-41-25(38)21-16(2)29-27(42-21)32-26-30-22-19(23(31-26)35-13-11-28-20(36)15-35)6-5-12-34(22)14-17-7-9-18(10-8-17)24(37)33-43(3,39)40/h7-10H,4-6,11-15H2,1-3H3,(H,28,36)(H,33,37)(H,29,30,31,32)
InChIKeyNTJYZYYCVZPWKR-UHFFFAOYSA-N
MW628.74 g/mol
LogP1.74
Rot. Bonds9

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

ethyl 4-methyl-2-[[8-[[4-(methylsulfonylcarbamoyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 10009162) has the molecular formula C27H32N8O6S2 and a molecular weight of 628.74 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[8-[[4-(methylsulfonylcarbamoyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[8-[[4-(methylsulfonylcarbamoyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID10009162
Molecular FormulaC27H32N8O6S2
Molecular Weight628.74 g/mol
Exact Mass628.19
IUPAC Nameethyl 4-methyl-2-[[8-[[4-(methylsulfonylcarbamoyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCNC(=O)C3)c3c(n2)N(Cc2ccc(C(=O)NS(C)(=O)=O)cc2)CCC3)nc1C
InChIInChI=1S/C27H32N8O6S2/c1-4-41-25(38)21-16(2)29-27(42-21)32-26-30-22-19(23(31-26)35-13-11-28-20(36)15-35)6-5-12-34(22)14-17-7-9-18(10-8-17)24(37)33-43(3,39)40/h7-10H,4-6,11-15H2,1-3H3,(H,28,36)(H,33,37)(H,29,30,31,32)
InChIKeyNTJYZYYCVZPWKR-UHFFFAOYSA-N
XLogP1.74
TPSA175.82 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze ethyl 4-methyl-2-[[8-[[4-(methylsulfonylcarbamoyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[8-[[4-(methylsulfonylcarbamoyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[8-[[4-(methylsulfonylcarbamoyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 10009162) is ethyl 4-methyl-2-[[8-[[4-(methylsulfonylcarbamoyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[8-[[4-(methylsulfonylcarbamoyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[8-[[4-(methylsulfonylcarbamoyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N3CCNC(=O)C3)c3c(n2)N(Cc2ccc(C(=O)NS(C)(=O)=O)cc2)CCC3)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[8-[[4-(methylsulfonylcarbamoyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is NTJYZYYCVZPWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O6S2/c1-4-41-25(38)21-16(2)29-27(42-21)32-26-30-22-19(23(31-26)35-13-11-28-20(36)15-35)6-5-12-34(22)14-17-7-9-18(10-8-17)24(37)33-43(3,39)40/h7-10H,4-6,11-15H2,1-3H3,(H,28,36)(H,33,37)(H,29,30,31,32).
What are the key properties of ethyl 4-methyl-2-[[8-[[4-(methylsulfonylcarbamoyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[8-[[4-(methylsulfonylcarbamoyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 628.74 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[8-[[4-(methylsulfonylcarbamoyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10009162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).