1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea

C32H41N9O4 — CID 67021648

About 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea

1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 67021648) has the molecular formula C32H41N9O4 and a molecular weight of 615.74 g/mol. Its IUPAC name is 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
• PubChem CID: 67021648
• Molecular Formula: C32H41N9O4
• Molecular Weight: 615.74 g/mol
• Exact Mass: 615.33
• IUPAC Name: 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
• SMILES: C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOC[C@@H]2C)n1
• InChI: InChI=1S/C32H41N9O4/c1-22-20-44-18-16-40(22)30-35-28(36-31(37-30)41-17-19-45-21-23(41)2)24-4-8-26(9-5-24)33-32(43)34-27-10-6-25(7-11-27)29(42)39-14-12-38(3)13-15-39/h4-11,22-23H,12-21H2,1-3H3,(H2,33,34,43)/t22-,23+
• InChIKey: PXSMNVPKWLGGBS-ZRZAMGCNSA-N
• XLogP: 3.02
• TPSA: 128.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.74
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?

The IUPAC name of 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (CID 67021648) is 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea.

What is the SMILES notation for 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?

The canonical SMILES for 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea is C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOC[C@@H]2C)n1.

What is the InChIKey of 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?

The InChIKey is PXSMNVPKWLGGBS-ZRZAMGCNSA-N. The full InChI is InChI=1S/C32H41N9O4/c1-22-20-44-18-16-40(22)30-35-28(36-31(37-30)41-17-19-45-21-23(41)2)24-4-8-26(9-5-24)33-32(43)34-27-10-6-25(7-11-27)29(42)39-14-12-38(3)13-15-39/h4-11,22-23H,12-21H2,1-3H3,(H2,33,34,43)/t22-,23+.

What are the key properties of 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?

1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 615.74 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 67021648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).