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

C30H34N8O3 — CID 42634436

IUPAC1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5c(ccn5C)n4)cc3)cc2)CC1
InChIInChI=1S/C30H34N8O3/c1-35-13-15-38(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/h3-12H,13-20H2,1-2H3,(H2,31,32,40)
InChIKeyVIXFWCKQOWUTEG-UHFFFAOYSA-N
MW554.66 g/mol
LogP3.50
Rot. Bonds5

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-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 42634436) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 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.

Molecular Properties

Compound Name1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
PubChem CID42634436
Molecular FormulaC30H34N8O3
Molecular Weight554.66 g/mol
Exact Mass554.28
IUPAC Name1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5c(ccn5C)n4)cc3)cc2)CC1
InChIInChI=1S/C30H34N8O3/c1-35-13-15-38(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/h3-12H,13-20H2,1-2H3,(H2,31,32,40)
InChIKeyVIXFWCKQOWUTEG-UHFFFAOYSA-N
XLogP3.50
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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?
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 (CID 42634436) is 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-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?
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 is CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5c(ccn5C)n4)cc3)cc2)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?
The InChIKey is VIXFWCKQOWUTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3/c1-35-13-15-38(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/h3-12H,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-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 554.66 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 42634436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).