1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea

C31H36N8O3 — CID 46201895

IUPAC1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21
InChIInChI=1S/C31H36N8O3/c1-3-37-13-12-26-28(37)34-27(35-29(26)38-18-20-42-21-19-38)22-4-8-24(9-5-22)32-31(41)33-25-10-6-23(7-11-25)30(40)39-16-14-36(2)15-17-39/h4-13H,3,14-21H2,1-2H3,(H2,32,33,41)
InChIKeyQOPDQIJAEIICJK-UHFFFAOYSA-N
MW568.68 g/mol
LogP3.99
Rot. Bonds6

About 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea

1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 46201895) has the molecular formula C31H36N8O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
PubChem CID46201895
Molecular FormulaC31H36N8O3
Molecular Weight568.68 g/mol
Exact Mass568.29
IUPAC Name1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21
InChIInChI=1S/C31H36N8O3/c1-3-37-13-12-26-28(37)34-27(35-29(26)38-18-20-42-21-19-38)22-4-8-24(9-5-22)32-31(41)33-25-10-6-23(7-11-25)30(40)39-16-14-36(2)15-17-39/h4-13H,3,14-21H2,1-2H3,(H2,32,33,41)
InChIKeyQOPDQIJAEIICJK-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (CID 46201895) is 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea is CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21.
What is the InChIKey of 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The InChIKey is QOPDQIJAEIICJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O3/c1-3-37-13-12-26-28(37)34-27(35-29(26)38-18-20-42-21-19-38)22-4-8-24(9-5-22)32-31(41)33-25-10-6-23(7-11-25)30(40)39-16-14-36(2)15-17-39/h4-13H,3,14-21H2,1-2H3,(H2,32,33,41).
What are the key properties of 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 568.68 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 46201895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).