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

C20H14F2N6O2 — CID 67219449

IUPAC1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea
SMILESNc1ncnc2[nH]cc(C(=O)c3cccc(NC(=O)Nc4ccc(F)cc4F)c3)c12
InChIInChI=1S/C20H14F2N6O2/c21-11-4-5-15(14(22)7-11)28-20(30)27-12-3-1-2-10(6-12)17(29)13-8-24-19-16(13)18(23)25-9-26-19/h1-9H,(H2,27,28,30)(H3,23,24,25,26)
InChIKeyCNCYMDKCWBFKMD-UHFFFAOYSA-N
MW408.37 g/mol
LogP3.69
Rot. Bonds4

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

1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea (PubChem CID 67219449) has the molecular formula C20H14F2N6O2 and a molecular weight of 408.37 g/mol. Its IUPAC name is 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea
PubChem CID67219449
Molecular FormulaC20H14F2N6O2
Molecular Weight408.37 g/mol
Exact Mass408.11
IUPAC Name1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea
SMILESNc1ncnc2[nH]cc(C(=O)c3cccc(NC(=O)Nc4ccc(F)cc4F)c3)c12
InChIInChI=1S/C20H14F2N6O2/c21-11-4-5-15(14(22)7-11)28-20(30)27-12-3-1-2-10(6-12)17(29)13-8-24-19-16(13)18(23)25-9-26-19/h1-9H,(H2,27,28,30)(H3,23,24,25,26)
InChIKeyCNCYMDKCWBFKMD-UHFFFAOYSA-N
XLogP3.69
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 53.69
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-(2,3-dichlorophenyl)urea
CID 67219930
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
3-[(2,4-difluorophenyl)carbamoylamino]benzoic acid
CID 6464794
1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 58327711
1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(2,4-difluorophenyl)urea
CID 11590505
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide
CID 67219532
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-fluorophenyl)urea
CID 69060088
4-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69160394
1-(2,4-difluorophenyl)-3-(3-iodophenyl)urea
CID 47103689
1-(3-chlorophenyl)-3-(2,4-difluorophenyl)urea
CID 898171
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide
CID 67219175

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea (CID 67219449) is 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea is Nc1ncnc2[nH]cc(C(=O)c3cccc(NC(=O)Nc4ccc(F)cc4F)c3)c12.
What is the InChIKey of 1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is CNCYMDKCWBFKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N6O2/c21-11-4-5-15(14(22)7-11)28-20(30)27-12-3-1-2-10(6-12)17(29)13-8-24-19-16(13)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-(2,4-difluorophenyl)urea?
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 408.37 g/mol, XLogP of 3.69, 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-(2,4-difluorophenyl)urea is sourced from PubChem (CID 67219449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).