1-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-3-[4-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea

C36H45N9O3 — CID 67029045

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

1-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-3-[4-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 67029045) has the molecular formula C36H45N9O3 and a molecular weight of 651.82 g/mol. Its IUPAC name is 1-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-3-[4-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-3-[4-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
• PubChem CID: 67029045
• Molecular Formula: C36H45N9O3
• Molecular Weight: 651.82 g/mol
• Exact Mass: 651.36
• IUPAC Name: 1-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-3-[4-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
• SMILES: C[C@@H]1CC[C@H](C)N1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C5CC5)CC4)cc3)cc2)nc(N2C3CCC2COC3)n1
• InChI: InChI=1S/C36H45N9O3/c1-23-3-4-24(2)44(23)34-39-32(40-35(41-34)45-30-15-16-31(45)22-48-21-30)25-5-9-27(10-6-25)37-36(47)38-28-11-7-26(8-12-28)33(46)43-19-17-42(18-20-43)29-13-14-29/h5-12,23-24,29-31H,3-4,13-22H2,1-2H3,(H2,37,38,47)/t23-,24+,30?,31?
• InChIKey: YZWCSGXSNZFZDB-KUPQTGMFSA-N
• XLogP: 4.85
• TPSA: 119.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.82
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-3-[4-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea (CID 67029045) is 1-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-3-[4-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-3-[4-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea is C[C@@H]1CC[C@H](C)N1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C5CC5)CC4)cc3)cc2)nc(N2C3CCC2COC3)n1.

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

The InChIKey is YZWCSGXSNZFZDB-KUPQTGMFSA-N. The full InChI is InChI=1S/C36H45N9O3/c1-23-3-4-24(2)44(23)34-39-32(40-35(41-34)45-30-15-16-31(45)22-48-21-30)25-5-9-27(10-6-25)37-36(47)38-28-11-7-26(8-12-28)33(46)43-19-17-42(18-20-43)29-13-14-29/h5-12,23-24,29-31H,3-4,13-22H2,1-2H3,(H2,37,38,47)/t23-,24+,30?,31?.

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

1-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-3-[4-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 651.82 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-3-[4-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 67029045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).