1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea

C33H34N6O2 — CID 10098965

IUPAC1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea
SMILESNc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CCC(NC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C33H34N6O2/c34-31-30-29(25-12-7-13-28(18-25)41-21-24-10-5-2-6-11-24)20-39(32(30)37-22-36-31)27-16-14-26(15-17-27)38-33(40)35-19-23-8-3-1-4-9-23/h1-13,18,20,22,26-27H,14-17,19,21H2,(H2,34,36,37)(H2,35,38,40)
InChIKeyCDFJOEFYHYEPLF-UHFFFAOYSA-N
MW546.68 g/mol
LogP6.24
Rot. Bonds8

About 1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea

1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea (PubChem CID 10098965) has the molecular formula C33H34N6O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea.

Molecular Properties

Compound Name1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea
PubChem CID10098965
Molecular FormulaC33H34N6O2
Molecular Weight546.68 g/mol
Exact Mass546.27
IUPAC Name1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea
SMILESNc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CCC(NC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C33H34N6O2/c34-31-30-29(25-12-7-13-28(18-25)41-21-24-10-5-2-6-11-24)20-39(32(30)37-22-36-31)27-16-14-26(15-17-27)38-33(40)35-19-23-8-3-1-4-9-23/h1-13,18,20,22,26-27H,14-17,19,21H2,(H2,34,36,37)(H2,35,38,40)
InChIKeyCDFJOEFYHYEPLF-UHFFFAOYSA-N
XLogP6.24
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea
CID 67238184
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59757863
7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10366034
2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid
CID 18792906
N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide
CID 10142989
1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-(2-morpholin-4-ylethyl)urea
CID 67237458
(2R)-1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 67238558
(2S)-1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 67237500
N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyclopropanecarboxamide
CID 67980805
1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 67237502
1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea
CID 54264130
tert-butyl N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate
CID 67034882

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea?
The IUPAC name of 1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea (CID 10098965) is 1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea.
What is the SMILES notation for 1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea?
The canonical SMILES for 1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea is Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CCC(NC(=O)NCc2ccccc2)CC1.
What is the InChIKey of 1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea?
The InChIKey is CDFJOEFYHYEPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O2/c34-31-30-29(25-12-7-13-28(18-25)41-21-24-10-5-2-6-11-24)20-39(32(30)37-22-36-31)27-16-14-26(15-17-27)38-33(40)35-19-23-8-3-1-4-9-23/h1-13,18,20,22,26-27H,14-17,19,21H2,(H2,34,36,37)(H2,35,38,40).
What are the key properties of 1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea?
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea has a molecular weight of 546.68 g/mol, XLogP of 6.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea is sourced from PubChem (CID 10098965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).