1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea

C21H18N6O3 — CID 67219455

IUPAC1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cccc(C(=O)c3c[nH]c4ncnc(N)c34)c2)cc1
InChIInChI=1S/C21H18N6O3/c1-30-15-7-5-13(6-8-15)26-21(29)27-14-4-2-3-12(9-14)18(28)16-10-23-20-17(16)19(22)24-11-25-20/h2-11H,1H3,(H2,26,27,29)(H3,22,23,24,25)
InChIKeyQUYWMWSQDJAENL-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.42
Rot. Bonds5

About 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea

1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea (PubChem CID 67219455) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea
PubChem CID67219455
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cccc(C(=O)c3c[nH]c4ncnc(N)c34)c2)cc1
InChIInChI=1S/C21H18N6O3/c1-30-15-7-5-13(6-8-15)26-21(29)27-14-4-2-3-12(9-14)18(28)16-10-23-20-17(16)19(22)24-11-25-20/h2-11H,1H3,(H2,26,27,29)(H3,22,23,24,25)
InChIKeyQUYWMWSQDJAENL-UHFFFAOYSA-N
XLogP3.42
TPSA135.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea
CID 67219500
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,3-dichlorophenyl)urea
CID 67219930
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea
CID 67219449
3-[(4-methoxyphenyl)carbamoylamino]benzamide
CID 572736
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide
CID 67219175
1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 58327711
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenoxybenzenesulfonamide
CID 67219545
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-2-yloxybenzenesulfonamide
CID 67220128
1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea
CID 67219113
1-(3,4-dimethoxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58087732
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide
CID 67219532
1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea
CID 67219021

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea (CID 67219455) is 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2cccc(C(=O)c3c[nH]c4ncnc(N)c34)c2)cc1.
What is the InChIKey of 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is QUYWMWSQDJAENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-30-15-7-5-13(6-8-15)26-21(29)27-14-4-2-3-12(9-14)18(28)16-10-23-20-17(16)19(22)24-11-25-20/h2-11H,1H3,(H2,26,27,29)(H3,22,23,24,25).
What are the key properties of 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea?
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 402.41 g/mol, XLogP of 3.42, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 67219455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).