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

C25H30FN7O2S — CID 10229390

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

ethyl 2-[[7-[(4-fluorophenyl)methyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 10229390) has the molecular formula C25H30FN7O2S and a molecular weight of 511.63 g/mol. Its IUPAC name is ethyl 2-[[7-[(4-fluorophenyl)methyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[7-[(4-fluorophenyl)methyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 10229390
• Molecular Formula: C25H30FN7O2S
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.22
• IUPAC Name: ethyl 2-[[7-[(4-fluorophenyl)methyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc3c(c(N4CCNCC4)n2)CCN(Cc2ccc(F)cc2)C3)nc1C
• InChI: InChI=1S/C25H30FN7O2S/c1-3-35-23(34)21-16(2)28-25(36-21)31-24-29-20-15-32(14-17-4-6-18(26)7-5-17)11-8-19(20)22(30-24)33-12-9-27-10-13-33/h4-7,27H,3,8-15H2,1-2H3,(H,28,29,30,31)
• InChIKey: IAILEAQTYJMNRZ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[7-[(4-fluorophenyl)methyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 10229390) is ethyl 2-[[7-[(4-fluorophenyl)methyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[[7-[(4-fluorophenyl)methyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc3c(c(N4CCNCC4)n2)CCN(Cc2ccc(F)cc2)C3)nc1C.

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

The InChIKey is IAILEAQTYJMNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O2S/c1-3-35-23(34)21-16(2)28-25(36-21)31-24-29-20-15-32(14-17-4-6-18(26)7-5-17)11-8-19(20)22(30-24)33-12-9-27-10-13-33/h4-7,27H,3,8-15H2,1-2H3,(H,28,29,30,31).

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

ethyl 2-[[7-[(4-fluorophenyl)methyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 511.63 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[7-[(4-fluorophenyl)methyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10229390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).