1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]urea

C35H48N10O3 — CID 66586075

About 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]urea

1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 66586075) has the molecular formula C35H48N10O3 and a molecular weight of 656.84 g/mol. Its IUPAC name is 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]urea
• PubChem CID: 66586075
• Molecular Formula: C35H48N10O3
• Molecular Weight: 656.84 g/mol
• Exact Mass: 656.39
• IUPAC Name: 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]urea
• SMILES: CC(C)N1CCCN(c2nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CC[C@@H](N(C)C)C5)cc4)cc3)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C35H48N10O3/c1-25(2)42-15-5-16-43(19-18-42)33-38-31(39-34(40-33)44-20-22-48-23-21-44)26-6-10-28(11-7-26)36-35(47)37-29-12-8-27(9-13-29)32(46)45-17-14-30(24-45)41(3)4/h6-13,25,30H,5,14-24H2,1-4H3,(H2,36,37,47)/t30-/m1/s1
• InChIKey: CELFGJBVEKULCX-SSEXGKCCSA-N
• XLogP: 3.72
• TPSA: 122.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.84
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The IUPAC name of 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]urea (CID 66586075) is 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]urea.

What is the SMILES notation for 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The canonical SMILES for 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]urea is CC(C)N1CCCN(c2nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CC[C@@H](N(C)C)C5)cc4)cc3)nc(N3CCOCC3)n2)CC1.

What is the InChIKey of 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The InChIKey is CELFGJBVEKULCX-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H48N10O3/c1-25(2)42-15-5-16-43(19-18-42)33-38-31(39-34(40-33)44-20-22-48-23-21-44)26-6-10-28(11-7-26)36-35(47)37-29-12-8-27(9-13-29)32(46)45-17-14-30(24-45)41(3)4/h6-13,25,30H,5,14-24H2,1-4H3,(H2,36,37,47)/t30-/m1/s1.

What are the key properties of 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]urea?

1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 656.84 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 66586075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).