1-[4-[4-[(2S,5R)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea

C36H47N9O5 — CID 69053055

About 1-[4-[4-[(2S,5R)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea

1-[4-[4-[(2S,5R)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea (PubChem CID 69053055) has the molecular formula C36H47N9O5 and a molecular weight of 685.83 g/mol. Its IUPAC name is 1-[4-[4-[(2S,5R)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-[(2S,5R)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea
• PubChem CID: 69053055
• Molecular Formula: C36H47N9O5
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.37
• IUPAC Name: 1-[4-[4-[(2S,5R)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea
• SMILES: CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)nc(N5[C@H](CO)CC[C@@H]5CO)n4)cc3)cc2)CC1
• InChI: InChI=1S/C36H47N9O5/c1-42(2)27-15-17-43(18-16-27)33(48)24-5-9-26(10-6-24)38-36(49)37-25-7-3-23(4-8-25)32-39-34(44-19-30-13-14-31(20-44)50-30)41-35(40-32)45-28(21-46)11-12-29(45)22-47/h3-10,27-31,46-47H,11-22H2,1-2H3,(H2,37,38,49)/t28-,29+,30?,31?
• InChIKey: NUVLRNCLIASAAF-DTVRLADWSA-N
• XLogP: 3.04
• TPSA: 159.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[(2S,5R)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea (CID 69053055) is 1-[4-[4-[(2S,5R)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea.

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

The canonical SMILES for 1-[4-[4-[(2S,5R)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea is CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)nc(N5[C@H](CO)CC[C@@H]5CO)n4)cc3)cc2)CC1.

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

The InChIKey is NUVLRNCLIASAAF-DTVRLADWSA-N. The full InChI is InChI=1S/C36H47N9O5/c1-42(2)27-15-17-43(18-16-27)33(48)24-5-9-26(10-6-24)38-36(49)37-25-7-3-23(4-8-25)32-39-34(44-19-30-13-14-31(20-44)50-30)41-35(40-32)45-28(21-46)11-12-29(45)22-47/h3-10,27-31,46-47H,11-22H2,1-2H3,(H2,37,38,49)/t28-,29+,30?,31?.

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

1-[4-[4-[(2S,5R)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea has a molecular weight of 685.83 g/mol, XLogP of 3.04, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(2S,5R)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea is sourced from PubChem (CID 69053055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).