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

C31H36N8O3 — CID 42634437

IUPAC1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-3-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea
SMILESCCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5c(ccn5C)n4)cc3)cc2)CC1
InChIInChI=1S/C31H36N8O3/c1-3-37-14-16-39(17-15-37)30(40)23-6-10-25(11-7-23)33-31(41)32-24-8-4-22(5-9-24)28-34-26-12-13-36(2)27(26)29(35-28)38-18-20-42-21-19-38/h4-13H,3,14-21H2,1-2H3,(H2,32,33,41)
InChIKeyJCWXZFMJDDWELB-UHFFFAOYSA-N
MW568.68 g/mol
LogP3.89
Rot. Bonds6

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

1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-3-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea (PubChem CID 42634437) has the molecular formula C31H36N8O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-3-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-3-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea
PubChem CID42634437
Molecular FormulaC31H36N8O3
Molecular Weight568.68 g/mol
Exact Mass568.29
IUPAC Name1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-3-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea
SMILESCCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5c(ccn5C)n4)cc3)cc2)CC1
InChIInChI=1S/C31H36N8O3/c1-3-37-14-16-39(17-15-37)30(40)23-6-10-25(11-7-23)33-31(41)32-24-8-4-22(5-9-24)28-34-26-12-13-36(2)27(26)29(35-28)38-18-20-42-21-19-38/h4-13H,3,14-21H2,1-2H3,(H2,32,33,41)
InChIKeyJCWXZFMJDDWELB-UHFFFAOYSA-N
XLogP3.89
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-3-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea?
The IUPAC name of 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-3-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea (CID 42634437) is 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-3-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-3-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea?
The canonical SMILES for 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-3-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea is CCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5c(ccn5C)n4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-3-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea?
The InChIKey is JCWXZFMJDDWELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O3/c1-3-37-14-16-39(17-15-37)30(40)23-6-10-25(11-7-23)33-31(41)32-24-8-4-22(5-9-24)28-34-26-12-13-36(2)27(26)29(35-28)38-18-20-42-21-19-38/h4-13H,3,14-21H2,1-2H3,(H2,32,33,41).
What are the key properties of 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-3-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea?
1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-3-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea has a molecular weight of 568.68 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-3-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 42634437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).