1-[4-[7-(cyclopropylmethyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-N-(ethylcarbamoyl)anilino]-1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

C49H63F3N12O4 — CID 87299010

About 1-[4-[7-(cyclopropylmethyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-N-(ethylcarbamoyl)anilino]-1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

1-[4-[7-(cyclopropylmethyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-N-(ethylcarbamoyl)anilino]-1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 87299010) has the molecular formula C49H63F3N12O4 and a molecular weight of 941.12 g/mol. Its IUPAC name is 1-[4-[7-(cyclopropylmethyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-N-(ethylcarbamoyl)anilino]-1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[7-(cyclopropylmethyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-N-(ethylcarbamoyl)anilino]-1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 87299010
• Molecular Formula: C49H63F3N12O4
• Molecular Weight: 941.12 g/mol
• Exact Mass: 940.50
• IUPAC Name: 1-[4-[7-(cyclopropylmethyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-N-(ethylcarbamoyl)anilino]-1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CCNC(=O)N(c1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(CC2CC2)C3)cc1)N(CC)C(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4CC)n2)CCN(CC(F)(F)F)C3)cc1
• InChI: InChI=1S/C49H63F3N12O4/c1-5-37-30-68-25-23-62(37)46-40-19-21-60(31-49(50,51)52)28-42(40)56-43(58-46)34-10-14-36(15-11-34)54-48(66)63(7-3)64(47(65)53-6-2)38-16-12-35(13-17-38)44-55-41-27-59(26-33-8-9-33)20-18-39(41)45(57-44)61-22-24-67-29-32(61)4/h10-17,32-33,37H,5-9,18-31H2,1-4H3,(H,53,65)(H,54,66)
• InChIKey: ZTMNKPICJXYSFY-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 147.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.12
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(cyclopropylmethyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-N-(ethylcarbamoyl)anilino]-1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-[4-[7-(cyclopropylmethyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-N-(ethylcarbamoyl)anilino]-1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 87299010) is 1-[4-[7-(cyclopropylmethyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-N-(ethylcarbamoyl)anilino]-1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-[4-[7-(cyclopropylmethyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-N-(ethylcarbamoyl)anilino]-1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-[4-[7-(cyclopropylmethyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-N-(ethylcarbamoyl)anilino]-1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)N(c1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(CC2CC2)C3)cc1)N(CC)C(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4CC)n2)CCN(CC(F)(F)F)C3)cc1.

What is the InChIKey of 1-[4-[7-(cyclopropylmethyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-N-(ethylcarbamoyl)anilino]-1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The InChIKey is ZTMNKPICJXYSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63F3N12O4/c1-5-37-30-68-25-23-62(37)46-40-19-21-60(31-49(50,51)52)28-42(40)56-43(58-46)34-10-14-36(15-11-34)54-48(66)63(7-3)64(47(65)53-6-2)38-16-12-35(13-17-38)44-55-41-27-59(26-33-8-9-33)20-18-39(41)45(57-44)61-22-24-67-29-32(61)4/h10-17,32-33,37H,5-9,18-31H2,1-4H3,(H,53,65)(H,54,66).

What are the key properties of 1-[4-[7-(cyclopropylmethyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-N-(ethylcarbamoyl)anilino]-1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

1-[4-[7-(cyclopropylmethyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-N-(ethylcarbamoyl)anilino]-1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 941.12 g/mol, XLogP of 7.13, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(cyclopropylmethyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-N-(ethylcarbamoyl)anilino]-1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 87299010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).