1-[4-[7-(4-chloro-1,3,5-triazin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea

C24H28ClN9O2 — CID 86640113

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

1-[4-[7-(4-chloro-1,3,5-triazin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea (PubChem CID 86640113) has the molecular formula C24H28ClN9O2 and a molecular weight of 510.00 g/mol. Its IUPAC name is 1-[4-[7-(4-chloro-1,3,5-triazin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[4-[7-(4-chloro-1,3,5-triazin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
• PubChem CID: 86640113
• Molecular Formula: C24H28ClN9O2
• Molecular Weight: 510.00 g/mol
• Exact Mass: 509.21
• IUPAC Name: 1-[4-[7-(4-chloro-1,3,5-triazin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ncnc(Cl)n2)C3)cc1
• InChI: InChI=1S/C24H28ClN9O2/c1-3-26-24(35)29-17-6-4-16(5-7-17)20-30-19-12-33(23-28-14-27-22(25)32-23)9-8-18(19)21(31-20)34-10-11-36-13-15(34)2/h4-7,14-15H,3,8-13H2,1-2H3,(H2,26,29,35)/t15-/m0/s1
• InChIKey: BHYGTRTVJIMPRP-HNNXBMFYSA-N
• XLogP: 2.91
• TPSA: 121.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.00
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-[7-(4-chloro-1,3,5-triazin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea (CID 86640113) is 1-[4-[7-(4-chloro-1,3,5-triazin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea.

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

The canonical SMILES for 1-[4-[7-(4-chloro-1,3,5-triazin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ncnc(Cl)n2)C3)cc1.

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

The InChIKey is BHYGTRTVJIMPRP-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H28ClN9O2/c1-3-26-24(35)29-17-6-4-16(5-7-17)20-30-19-12-33(23-28-14-27-22(25)32-23)9-8-18(19)21(31-20)34-10-11-36-13-15(34)2/h4-7,14-15H,3,8-13H2,1-2H3,(H2,26,29,35)/t15-/m0/s1.

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

1-[4-[7-(4-chloro-1,3,5-triazin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea has a molecular weight of 510.00 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(4-chloro-1,3,5-triazin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 86640113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).