1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea

C33H34N6O3 — CID 67238184

IUPAC1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCC2CC(n3cc(-c4cccc(OCc5ccccc5)c4)c4c(N)ncnc43)C2)cc1
InChIInChI=1S/C33H34N6O3/c1-41-27-12-10-22(11-13-27)17-35-33(40)36-18-24-14-26(15-24)39-19-29(30-31(34)37-21-38-32(30)39)25-8-5-9-28(16-25)42-20-23-6-3-2-4-7-23/h2-13,16,19,21,24,26H,14-15,17-18,20H2,1H3,(H2,34,37,38)(H2,35,36,40)
InChIKeyZZKWKBZYLAWLPM-UHFFFAOYSA-N
MW562.67 g/mol
LogP5.72
Rot. Bonds10

About 1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea

1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 67238184) has the molecular formula C33H34N6O3 and a molecular weight of 562.67 g/mol. Its IUPAC name is 1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea
PubChem CID67238184
Molecular FormulaC33H34N6O3
Molecular Weight562.67 g/mol
Exact Mass562.27
IUPAC Name1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCC2CC(n3cc(-c4cccc(OCc5ccccc5)c4)c4c(N)ncnc43)C2)cc1
InChIInChI=1S/C33H34N6O3/c1-41-27-12-10-22(11-13-27)17-35-33(40)36-18-24-14-26(15-24)39-19-29(30-31(34)37-21-38-32(30)39)25-8-5-9-28(16-25)42-20-23-6-3-2-4-7-23/h2-13,16,19,21,24,26H,14-15,17-18,20H2,1H3,(H2,34,37,38)(H2,35,36,40)
InChIKeyZZKWKBZYLAWLPM-UHFFFAOYSA-N
XLogP5.72
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea (CID 67238184) is 1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)NCC2CC(n3cc(-c4cccc(OCc5ccccc5)c4)c4c(N)ncnc43)C2)cc1.
What is the InChIKey of 1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea?
The InChIKey is ZZKWKBZYLAWLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O3/c1-41-27-12-10-22(11-13-27)17-35-33(40)36-18-24-14-26(15-24)39-19-29(30-31(34)37-21-38-32(30)39)25-8-5-9-28(16-25)42-20-23-6-3-2-4-7-23/h2-13,16,19,21,24,26H,14-15,17-18,20H2,1H3,(H2,34,37,38)(H2,35,36,40).
What are the key properties of 1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea?
1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 562.67 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 67238184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).