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

C30H34N8O3 — CID 44600166

IUPAC1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea
SMILESCCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCNCC5)cc4)cc3)nc21
InChIInChI=1S/C30H34N8O3/c1-2-36-14-11-25-27(36)34-26(35-28(25)37-17-19-41-20-18-37)21-3-7-23(8-4-21)32-30(40)33-24-9-5-22(6-10-24)29(39)38-15-12-31-13-16-38/h3-11,14,31H,2,12-13,15-20H2,1H3,(H2,32,33,40)
InChIKeyZUZKIBPSJJPLFM-UHFFFAOYSA-N
MW554.66 g/mol
LogP3.64
Rot. Bonds6

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

1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea (PubChem CID 44600166) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea
PubChem CID44600166
Molecular FormulaC30H34N8O3
Molecular Weight554.66 g/mol
Exact Mass554.28
IUPAC Name1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea
SMILESCCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCNCC5)cc4)cc3)nc21
InChIInChI=1S/C30H34N8O3/c1-2-36-14-11-25-27(36)34-26(35-28(25)37-17-19-41-20-18-37)21-3-7-23(8-4-21)32-30(40)33-24-9-5-22(6-10-24)29(39)38-15-12-31-13-16-38/h3-11,14,31H,2,12-13,15-20H2,1H3,(H2,32,33,40)
InChIKeyZUZKIBPSJJPLFM-UHFFFAOYSA-N
XLogP3.64
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 53.64
H-Bond Donors ≤ 53
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-(piperazine-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-(piperazine-1-carbonyl)phenyl]urea (CID 44600166) is 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(piperazine-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-(piperazine-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-(piperazine-1-carbonyl)phenyl]urea is CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCNCC5)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-(piperazine-1-carbonyl)phenyl]urea?
The InChIKey is ZUZKIBPSJJPLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3/c1-2-36-14-11-25-27(36)34-26(35-28(25)37-17-19-41-20-18-37)21-3-7-23(8-4-21)32-30(40)33-24-9-5-22(6-10-24)29(39)38-15-12-31-13-16-38/h3-11,14,31H,2,12-13,15-20H2,1H3,(H2,32,33,40).
What are the key properties of 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea?
1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea has a molecular weight of 554.66 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 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-(piperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 44600166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).