1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(1,3-thiazol-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

C24H29N7O2S — CID 67178584

About 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(1,3-thiazol-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(1,3-thiazol-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 67178584) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(1,3-thiazol-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(1,3-thiazol-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 67178584
• Molecular Formula: C24H29N7O2S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.21
• IUPAC Name: 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(1,3-thiazol-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2nccs2)C3)cc1
• InChI: InChI=1S/C24H29N7O2S/c1-3-25-23(32)27-18-6-4-17(5-7-18)21-28-20-14-30(24-26-9-13-34-24)10-8-19(20)22(29-21)31-11-12-33-15-16(31)2/h4-7,9,13,16H,3,8,10-12,14-15H2,1-2H3,(H2,25,27,32)/t16-/m0/s1
• InChIKey: KQOMJXPJSHEDIE-INIZCTEOSA-N
• XLogP: 3.53
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(1,3-thiazol-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(1,3-thiazol-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 67178584) is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(1,3-thiazol-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(1,3-thiazol-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(1,3-thiazol-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2nccs2)C3)cc1.

What is the InChIKey of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(1,3-thiazol-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The InChIKey is KQOMJXPJSHEDIE-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N7O2S/c1-3-25-23(32)27-18-6-4-17(5-7-18)21-28-20-14-30(24-26-9-13-34-24)10-8-19(20)22(29-21)31-11-12-33-15-16(31)2/h4-7,9,13,16H,3,8,10-12,14-15H2,1-2H3,(H2,25,27,32)/t16-/m0/s1.

What are the key properties of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(1,3-thiazol-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(1,3-thiazol-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 479.61 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(1,3-thiazol-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 67178584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).