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

C20H14Cl2N6O2 — CID 67219930

IUPAC1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,3-dichlorophenyl)urea
SMILESNc1ncnc2[nH]cc(C(=O)c3cccc(NC(=O)Nc4cccc(Cl)c4Cl)c3)c12
InChIInChI=1S/C20H14Cl2N6O2/c21-13-5-2-6-14(16(13)22)28-20(30)27-11-4-1-3-10(7-11)17(29)12-8-24-19-15(12)18(23)25-9-26-19/h1-9H,(H2,27,28,30)(H3,23,24,25,26)
InChIKeyBFRGFJMTEONSKW-UHFFFAOYSA-N
MW441.28 g/mol
LogP4.72
Rot. Bonds4

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

1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,3-dichlorophenyl)urea (PubChem CID 67219930) has the molecular formula C20H14Cl2N6O2 and a molecular weight of 441.28 g/mol. Its IUPAC name is 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,3-dichlorophenyl)urea
PubChem CID67219930
Molecular FormulaC20H14Cl2N6O2
Molecular Weight441.28 g/mol
Exact Mass440.06
IUPAC Name1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,3-dichlorophenyl)urea
SMILESNc1ncnc2[nH]cc(C(=O)c3cccc(NC(=O)Nc4cccc(Cl)c4Cl)c3)c12
InChIInChI=1S/C20H14Cl2N6O2/c21-13-5-2-6-14(16(13)22)28-20(30)27-11-4-1-3-10(7-11)17(29)12-8-24-19-15(12)18(23)25-9-26-19/h1-9H,(H2,27,28,30)(H3,23,24,25,26)
InChIKeyBFRGFJMTEONSKW-UHFFFAOYSA-N
XLogP4.72
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea
CID 67219449
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-(4-methoxyphenyl)urea
CID 67219455
1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 58327711
1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea
CID 67219113
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide
CID 67219175
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenoxybenzenesulfonamide
CID 67219545
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58087547
1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea
CID 67219021
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-2-yloxybenzenesulfonamide
CID 67220128
[4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone
CID 53258567
1-[2-fluoro-3-(fluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 70809076

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,3-dichlorophenyl)urea (CID 67219930) is 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,3-dichlorophenyl)urea is Nc1ncnc2[nH]cc(C(=O)c3cccc(NC(=O)Nc4cccc(Cl)c4Cl)c3)c12.
What is the InChIKey of 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,3-dichlorophenyl)urea?
The InChIKey is BFRGFJMTEONSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N6O2/c21-13-5-2-6-14(16(13)22)28-20(30)27-11-4-1-3-10(7-11)17(29)12-8-24-19-15(12)18(23)25-9-26-19/h1-9H,(H2,27,28,30)(H3,23,24,25,26).
What are the key properties of 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,3-dichlorophenyl)urea?
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 441.28 g/mol, XLogP of 4.72, 4 rotatable bonds, 4 hydrogen bond donors, and 5 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-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 67219930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).