1-[4-[4-[(2R,5S)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea

C33H43N9O5 — CID 66586104

About 1-[4-[4-[(2R,5S)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea

1-[4-[4-[(2R,5S)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 66586104) has the molecular formula C33H43N9O5 and a molecular weight of 645.77 g/mol. Its IUPAC name is 1-[4-[4-[(2R,5S)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-[(2R,5S)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
• PubChem CID: 66586104
• Molecular Formula: C33H43N9O5
• Molecular Weight: 645.77 g/mol
• Exact Mass: 645.34
• IUPAC Name: 1-[4-[4-[(2R,5S)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
• SMILES: CC1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2[C@H](CO)CC[C@@H]2CO)n1
• InChI: InChI=1S/C33H43N9O5/c1-22-21-47-18-17-41(22)31-36-29(37-32(38-31)42-27(19-43)11-12-28(42)20-44)23-3-7-25(8-4-23)34-33(46)35-26-9-5-24(6-10-26)30(45)40-15-13-39(2)14-16-40/h3-10,22,27-28,43-44H,11-21H2,1-2H3,(H2,34,35,46)/t22?,27-,28+
• InChIKey: QXIKLJILRUYAAR-VHRQIYPPSA-N
• XLogP: 2.12
• TPSA: 159.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.77
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2R,5S)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?

The IUPAC name of 1-[4-[4-[(2R,5S)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (CID 66586104) is 1-[4-[4-[(2R,5S)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea.

What is the SMILES notation for 1-[4-[4-[(2R,5S)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?

The canonical SMILES for 1-[4-[4-[(2R,5S)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea is CC1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2[C@H](CO)CC[C@@H]2CO)n1.

What is the InChIKey of 1-[4-[4-[(2R,5S)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?

The InChIKey is QXIKLJILRUYAAR-VHRQIYPPSA-N. The full InChI is InChI=1S/C33H43N9O5/c1-22-21-47-18-17-41(22)31-36-29(37-32(38-31)42-27(19-43)11-12-28(42)20-44)23-3-7-25(8-4-23)34-33(46)35-26-9-5-24(6-10-26)30(45)40-15-13-39(2)14-16-40/h3-10,22,27-28,43-44H,11-21H2,1-2H3,(H2,34,35,46)/t22?,27-,28+.

What are the key properties of 1-[4-[4-[(2R,5S)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?

1-[4-[4-[(2R,5S)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 645.77 g/mol, XLogP of 2.12, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(2R,5S)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 66586104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).