1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(2-methyl-4-pyridinyl)urea

C20H17FN6O — CID 122194168

IUPAC1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(2-methyl-4-pyridinyl)urea
SMILESCc1cc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2F)ccn1
InChIInChI=1S/C20H17FN6O/c1-11-9-23-19-17(11)18(24-10-25-19)13-3-4-16(15(21)8-13)27-20(28)26-14-5-6-22-12(2)7-14/h3-10H,1-2H3,(H,23,24,25)(H2,22,26,27,28)
InChIKeyAWSGOVJNEZMVLZ-UHFFFAOYSA-N
MW376.40 g/mol
LogP4.42
Rot. Bonds3

About 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(2-methyl-4-pyridinyl)urea

1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(2-methyl-4-pyridinyl)urea (PubChem CID 122194168) has the molecular formula C20H17FN6O and a molecular weight of 376.40 g/mol. Its IUPAC name is 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(2-methyl-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(2-methyl-4-pyridinyl)urea
PubChem CID122194168
Molecular FormulaC20H17FN6O
Molecular Weight376.40 g/mol
Exact Mass376.14
IUPAC Name1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(2-methyl-4-pyridinyl)urea
SMILESCc1cc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2F)ccn1
InChIInChI=1S/C20H17FN6O/c1-11-9-23-19-17(11)18(24-10-25-19)13-3-4-16(15(21)8-13)27-20(28)26-14-5-6-22-12(2)7-14/h3-10H,1-2H3,(H,23,24,25)(H2,22,26,27,28)
InChIKeyAWSGOVJNEZMVLZ-UHFFFAOYSA-N
XLogP4.42
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[2-(dimethylamino)ethoxy]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
CID 68521168
1-[2-fluoro-4-[6,8,8-trimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(2-methyl-4-pyridinyl)urea
CID 71667453
1-(4-chlorophenyl)-3-(2-methyl-4-pyridinyl)urea
CID 110755160
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-fluorophenyl)urea
CID 69060088
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea
CID 67219449
1-(4-hydroxy-3-methylphenyl)-3-(2-methyl-4-pyridinyl)urea
CID 86818366
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-chlorophenyl)urea
CID 69062724
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-ethylphenyl)urea
CID 69056231
1-(4-acetylphenyl)-3-(2-methyl-4-pyridinyl)urea
CID 84521860
1-(4-chloro-3-methylphenyl)-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea;4-chloro-2-methylpyridine
CID 161167639
(2R)-2-amino-3,3-dimethyl-N-(2-methyl-4-pyridinyl)butanamide
CID 103930161
4-[(2-fluorophenyl)carbamoylamino]pyridine-2-carboxylic acid
CID 63651767

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(2-methyl-4-pyridinyl)urea?
The IUPAC name of 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(2-methyl-4-pyridinyl)urea (CID 122194168) is 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(2-methyl-4-pyridinyl)urea.
What is the SMILES notation for 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(2-methyl-4-pyridinyl)urea?
The canonical SMILES for 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(2-methyl-4-pyridinyl)urea is Cc1cc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2F)ccn1.
What is the InChIKey of 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(2-methyl-4-pyridinyl)urea?
The InChIKey is AWSGOVJNEZMVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O/c1-11-9-23-19-17(11)18(24-10-25-19)13-3-4-16(15(21)8-13)27-20(28)26-14-5-6-22-12(2)7-14/h3-10H,1-2H3,(H,23,24,25)(H2,22,26,27,28).
What are the key properties of 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(2-methyl-4-pyridinyl)urea?
1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(2-methyl-4-pyridinyl)urea has a molecular weight of 376.40 g/mol, XLogP of 4.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(2-methyl-4-pyridinyl)urea is sourced from PubChem (CID 122194168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).