1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea

C35H45N9O4 — CID 67029250

About 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea

1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 67029250) has the molecular formula C35H45N9O4 and a molecular weight of 655.80 g/mol. Its IUPAC name is 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
• PubChem CID: 67029250
• Molecular Formula: C35H45N9O4
• Molecular Weight: 655.80 g/mol
• Exact Mass: 655.36
• IUPAC Name: 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
• SMILES: CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)nc(N5CCOC[C@@H]5C)n4)cc3)cc2)CC1
• InChI: InChI=1S/C35H45N9O4/c1-23(2)41-14-16-42(17-15-41)32(45)26-6-10-28(11-7-26)37-35(46)36-27-8-4-25(5-9-27)31-38-33(43-20-29-12-13-30(21-43)48-29)40-34(39-31)44-18-19-47-22-24(44)3/h4-11,23-24,29-30H,12-22H2,1-3H3,(H2,36,37,46)/t24-,29?,30?/m0/s1
• InChIKey: ULMVBFIYUVAYHT-VDOPKETPSA-N
• XLogP: 3.94
• TPSA: 128.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.80
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea?

The IUPAC name of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea (CID 67029250) is 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea.

What is the SMILES notation for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea?

The canonical SMILES for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea is CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)nc(N5CCOC[C@@H]5C)n4)cc3)cc2)CC1.

What is the InChIKey of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea?

The InChIKey is ULMVBFIYUVAYHT-VDOPKETPSA-N. The full InChI is InChI=1S/C35H45N9O4/c1-23(2)41-14-16-42(17-15-41)32(45)26-6-10-28(11-7-26)37-35(46)36-27-8-4-25(5-9-27)31-38-33(43-20-29-12-13-30(21-43)48-29)40-34(39-31)44-18-19-47-22-24(44)3/h4-11,23-24,29-30H,12-22H2,1-3H3,(H2,36,37,46)/t24-,29?,30?/m0/s1.

What are the key properties of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea?

1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 655.80 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 67029250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).