5-[3-fluoro-4-(methylamino)phenyl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine

C19H23FN6 — CID 166871957

IUPAC5-[3-fluoro-4-(methylamino)phenyl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCNc1ccc(-c2cn(C3CCN(C)CC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C19H23FN6/c1-22-16-4-3-12(9-15(16)20)14-10-26(13-5-7-25(2)8-6-13)19-17(14)18(21)23-11-24-19/h3-4,9-11,13,22H,5-8H2,1-2H3,(H2,21,23,24)
InChIKeyLARVFFBEWPICQO-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.13
Rot. Bonds3

About 5-[3-fluoro-4-(methylamino)phenyl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine

5-[3-fluoro-4-(methylamino)phenyl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 166871957) has the molecular formula C19H23FN6 and a molecular weight of 354.43 g/mol. Its IUPAC name is 5-[3-fluoro-4-(methylamino)phenyl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[3-fluoro-4-(methylamino)phenyl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID166871957
Molecular FormulaC19H23FN6
Molecular Weight354.43 g/mol
Exact Mass354.20
IUPAC Name5-[3-fluoro-4-(methylamino)phenyl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCNc1ccc(-c2cn(C3CCN(C)CC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C19H23FN6/c1-22-16-4-3-12(9-15(16)20)14-10-26(13-5-7-25(2)8-6-13)19-17(14)18(21)23-11-24-19/h3-4,9-11,13,22H,5-8H2,1-2H3,(H2,21,23,24)
InChIKeyLARVFFBEWPICQO-UHFFFAOYSA-N
XLogP3.13
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]phenyl]urea
CID 168833204
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-bromo-2,6-difluorobenzenesulfonamide
CID 10191717
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]urea
CID 165404300
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide
CID 11981347
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-fluorobenzenesulfinamide
CID 58089307
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-dichlorobenzenesulfinamide
CID 58089362
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-phenylbenzenesulfinamide
CID 58089341
N-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-N'-(3-propan-2-yl-1,2-oxazol-5-yl)methanediamine
CID 166812638
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-chloro-2,1,3-benzoxadiazole-7-sulfonamide
CID 10284758
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 10213398
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4,5-trichlorobenzenesulfinamide
CID 142967913
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfinamide
CID 58089251

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(methylamino)phenyl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[3-fluoro-4-(methylamino)phenyl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 166871957) is 5-[3-fluoro-4-(methylamino)phenyl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[3-fluoro-4-(methylamino)phenyl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[3-fluoro-4-(methylamino)phenyl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine is CNc1ccc(-c2cn(C3CCN(C)CC3)c3ncnc(N)c23)cc1F.
What is the InChIKey of 5-[3-fluoro-4-(methylamino)phenyl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LARVFFBEWPICQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6/c1-22-16-4-3-12(9-15(16)20)14-10-26(13-5-7-25(2)8-6-13)19-17(14)18(21)23-11-24-19/h3-4,9-11,13,22H,5-8H2,1-2H3,(H2,21,23,24).
What are the key properties of 5-[3-fluoro-4-(methylamino)phenyl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
5-[3-fluoro-4-(methylamino)phenyl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 354.43 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(methylamino)phenyl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166871957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).