1-[2-tert-butyl-5-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-pyrrol-4-yl]-3-[4-methyl-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]phenyl]urea

C34H45N7O4 — CID 70920178

About 1-[2-tert-butyl-5-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-pyrrol-4-yl]-3-[4-methyl-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]phenyl]urea

1-[2-tert-butyl-5-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-pyrrol-4-yl]-3-[4-methyl-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]phenyl]urea (PubChem CID 70920178) has the molecular formula C34H45N7O4 and a molecular weight of 615.78 g/mol. Its IUPAC name is 1-[2-tert-butyl-5-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-pyrrol-4-yl]-3-[4-methyl-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-tert-butyl-5-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-pyrrol-4-yl]-3-[4-methyl-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]phenyl]urea
• PubChem CID: 70920178
• Molecular Formula: C34H45N7O4
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.35
• IUPAC Name: 1-[2-tert-butyl-5-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-pyrrol-4-yl]-3-[4-methyl-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]phenyl]urea
• SMILES: Cc1ccc(NC(=O)NC2=CC(C(C)(C)C)N=C2C(=O)N2CCN(C)C(=O)C2(C)C)cc1-c1ccc(CN2CCOCC2)cn1
• InChI: InChI=1S/C34H45N7O4/c1-22-8-10-24(18-25(22)26-11-9-23(20-35-26)21-40-14-16-45-17-15-40)36-32(44)37-27-19-28(33(2,3)4)38-29(27)30(42)41-13-12-39(7)31(43)34(41,5)6/h8-11,18-20,28H,12-17,21H2,1-7H3,(H2,36,37,44)
• InChIKey: VOUUGONTQAGJMZ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 119.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-5-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-pyrrol-4-yl]-3-[4-methyl-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]phenyl]urea?

The IUPAC name of 1-[2-tert-butyl-5-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-pyrrol-4-yl]-3-[4-methyl-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]phenyl]urea (CID 70920178) is 1-[2-tert-butyl-5-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-pyrrol-4-yl]-3-[4-methyl-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]phenyl]urea.

What is the SMILES notation for 1-[2-tert-butyl-5-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-pyrrol-4-yl]-3-[4-methyl-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]phenyl]urea?

The canonical SMILES for 1-[2-tert-butyl-5-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-pyrrol-4-yl]-3-[4-methyl-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]phenyl]urea is Cc1ccc(NC(=O)NC2=CC(C(C)(C)C)N=C2C(=O)N2CCN(C)C(=O)C2(C)C)cc1-c1ccc(CN2CCOCC2)cn1.

What is the InChIKey of 1-[2-tert-butyl-5-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-pyrrol-4-yl]-3-[4-methyl-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]phenyl]urea?

The InChIKey is VOUUGONTQAGJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O4/c1-22-8-10-24(18-25(22)26-11-9-23(20-35-26)21-40-14-16-45-17-15-40)36-32(44)37-27-19-28(33(2,3)4)38-29(27)30(42)41-13-12-39(7)31(43)34(41,5)6/h8-11,18-20,28H,12-17,21H2,1-7H3,(H2,36,37,44).

What are the key properties of 1-[2-tert-butyl-5-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-pyrrol-4-yl]-3-[4-methyl-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]phenyl]urea?

1-[2-tert-butyl-5-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-pyrrol-4-yl]-3-[4-methyl-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]phenyl]urea has a molecular weight of 615.78 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-tert-butyl-5-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-2H-pyrrol-4-yl]-3-[4-methyl-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]phenyl]urea is sourced from PubChem (CID 70920178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).