1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;1-[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea

C63H72N16O6 — CID 87639701

About 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;1-[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea

1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;1-[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea (PubChem CID 87639701) has the molecular formula C63H72N16O6 and a molecular weight of 1149.37 g/mol. Its IUPAC name is 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;1-[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;1-[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea
• PubChem CID: 87639701
• Molecular Formula: C63H72N16O6
• Molecular Weight: 1149.37 g/mol
• Exact Mass: 1148.58
• IUPAC Name: 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;1-[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea
• SMILES: CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5c(ccn5C)n4)cc3)cc2)CC1.O=C(Nc1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)cc1
• InChI: InChI=1S/C33H38N8O3.C30H34N8O3/c42-32(41-17-12-27(13-18-41)39-15-1-2-16-39)24-5-9-26(10-6-24)36-33(43)35-25-7-3-23(4-8-25)30-37-28-11-14-34-29(28)31(38-30)40-19-21-44-22-20-40;1-35-13-15-38(16-14-35)29(39)22-5-9-24(10-6-22)32-30(40)31-23-7-3-21(4-8-23)27-33-25-11-12-36(2)26(25)28(34-27)37-17-19-41-20-18-37/h3-11,14,27,34H,1-2,12-13,15-22H2,(H2,35,36,43);3-12H,13-20H2,1-2H3,(H2,31,32,40)
• InChIKey: IISZATZURJYBMK-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 226.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.37
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;1-[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea?

The IUPAC name of 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;1-[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea (CID 87639701) is 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;1-[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea.

What is the SMILES notation for 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;1-[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea?

The canonical SMILES for 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;1-[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea is CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5c(ccn5C)n4)cc3)cc2)CC1.O=C(Nc1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)cc1.

What is the InChIKey of 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;1-[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea?

The InChIKey is IISZATZURJYBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O3.C30H34N8O3/c42-32(41-17-12-27(13-18-41)39-15-1-2-16-39)24-5-9-26(10-6-24)36-33(43)35-25-7-3-23(4-8-25)30-37-28-11-14-34-29(28)31(38-30)40-19-21-44-22-20-40;1-35-13-15-38(16-14-35)29(39)22-5-9-24(10-6-22)32-30(40)31-23-7-3-21(4-8-23)27-33-25-11-12-36(2)26(25)28(34-27)37-17-19-41-20-18-37/h3-11,14,27,34H,1-2,12-13,15-22H2,(H2,35,36,43);3-12H,13-20H2,1-2H3,(H2,31,32,40).

What are the key properties of 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;1-[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea?

1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;1-[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea has a molecular weight of 1149.37 g/mol, XLogP of 8.31, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;1-[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 87639701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).