1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea

C27H35N9O2 — CID 66585783

About 1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea

1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 66585783) has the molecular formula C27H35N9O2 and a molecular weight of 517.64 g/mol. Its IUPAC name is 1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

• Compound Name: 1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
• PubChem CID: 66585783
• Molecular Formula: C27H35N9O2
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.29
• IUPAC Name: 1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
• SMILES: CC(C)N1CCCN(c2nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C27H35N9O2/c1-20(2)34-12-3-13-35(15-14-34)25-31-24(32-26(33-25)36-16-18-38-19-17-36)21-4-6-22(7-5-21)29-27(37)30-23-8-10-28-11-9-23/h4-11,20H,3,12-19H2,1-2H3,(H2,28,29,30,37)
• InChIKey: JSNHMPUUNSYPTM-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 111.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea?

The IUPAC name of 1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 66585783) is 1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea.

What is the SMILES notation for 1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea?

The canonical SMILES for 1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea is CC(C)N1CCCN(c2nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc(N3CCOCC3)n2)CC1.

What is the InChIKey of 1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea?

The InChIKey is JSNHMPUUNSYPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O2/c1-20(2)34-12-3-13-35(15-14-34)25-31-24(32-26(33-25)36-16-18-38-19-17-36)21-4-6-22(7-5-21)29-27(37)30-23-8-10-28-11-9-23/h4-11,20H,3,12-19H2,1-2H3,(H2,28,29,30,37).

What are the key properties of 1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea?

1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 517.64 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 66585783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).