1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea

C30H40N10O3 — CID 46884584

About 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea

1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea (PubChem CID 46884584) has the molecular formula C30H40N10O3 and a molecular weight of 588.72 g/mol. Its IUPAC name is 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
• PubChem CID: 46884584
• Molecular Formula: C30H40N10O3
• Molecular Weight: 588.72 g/mol
• Exact Mass: 588.33
• IUPAC Name: 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
• SMILES: C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)nc3)cc2)nc(N2CCOC[C@H]2C)n1
• InChI: InChI=1S/C30H40N10O3/c1-21-19-42-16-14-39(21)28-34-27(35-29(36-28)40-15-17-43-20-22(40)2)23-4-6-24(7-5-23)32-30(41)33-25-8-9-26(31-18-25)38-12-10-37(3)11-13-38/h4-9,18,21-22H,10-17,19-20H2,1-3H3,(H2,32,33,41)/t21-,22-/m1/s1
• InChIKey: UTIWIXSCWJJPJB-FGZHOGPDSA-N
• XLogP: 2.78
• TPSA: 124.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea (CID 46884584) is 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea.

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

The canonical SMILES for 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea is C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)nc3)cc2)nc(N2CCOC[C@H]2C)n1.

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

The InChIKey is UTIWIXSCWJJPJB-FGZHOGPDSA-N. The full InChI is InChI=1S/C30H40N10O3/c1-21-19-42-16-14-39(21)28-34-27(35-29(36-28)40-15-17-43-20-22(40)2)23-4-6-24(7-5-23)32-30(41)33-25-8-9-26(31-18-25)38-12-10-37(3)11-13-38/h4-9,18,21-22H,10-17,19-20H2,1-3H3,(H2,32,33,41)/t21-,22-/m1/s1.

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

1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea has a molecular weight of 588.72 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea is sourced from PubChem (CID 46884584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).