6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide

C24H24FN7O3 — CID 167248113

IUPAC6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide
SMILESC=CC(=O)N1CCCC(NC(=O)c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)C1
InChIInChI=1S/C24H24FN7O3/c1-3-19(33)32-10-4-5-16(12-32)31-23(34)21-20(22(26)29-13-28-21)15-6-7-18(17(25)11-15)35-24-27-9-8-14(2)30-24/h3,6-9,11,13,16H,1,4-5,10,12H2,2H3,(H,31,34)(H2,26,28,29)
InChIKeyGTTPJBKOFHLRSN-UHFFFAOYSA-N
MW477.50 g/mol
LogP2.66
Rot. Bonds6

About 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide

6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide (PubChem CID 167248113) has the molecular formula C24H24FN7O3 and a molecular weight of 477.50 g/mol. Its IUPAC name is 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide
PubChem CID167248113
Molecular FormulaC24H24FN7O3
Molecular Weight477.50 g/mol
Exact Mass477.19
IUPAC Name6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide
SMILESC=CC(=O)N1CCCC(NC(=O)c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)C1
InChIInChI=1S/C24H24FN7O3/c1-3-19(33)32-10-4-5-16(12-32)31-23(34)21-20(22(26)29-13-28-21)15-6-7-18(17(25)11-15)35-24-27-9-8-14(2)30-24/h3,6-9,11,13,16H,1,4-5,10,12H2,2H3,(H,31,34)(H2,26,28,29)
InChIKeyGTTPJBKOFHLRSN-UHFFFAOYSA-N
XLogP2.66
TPSA136.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]piperidin-1-yl]prop-2-en-1-one
CID 176551002
6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-11-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-one
CID 176551001
N-[1-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]imidazol-4-yl]prop-2-enamide
CID 167248109
N-[2-amino-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-pyridinyl]-4-(2-fluoroprop-2-enoylamino)-3-methoxybenzamide
CID 167247512
N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[3,2-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 170782543
5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 163377360
N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-2-cyanoprop-2-enamide
CID 167248013
1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167247496
1-[9-amino-7-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl]prop-2-en-1-one
CID 169244843
5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 175980527
1-[3-[5-amino-3-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 134264684
6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]furo[2,3-d]pyrimidin-4-amine
CID 155310225

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide?
The IUPAC name of 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide (CID 167248113) is 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide is C=CC(=O)N1CCCC(NC(=O)c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)C1.
What is the InChIKey of 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide?
The InChIKey is GTTPJBKOFHLRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O3/c1-3-19(33)32-10-4-5-16(12-32)31-23(34)21-20(22(26)29-13-28-21)15-6-7-18(17(25)11-15)35-24-27-9-8-14(2)30-24/h3,6-9,11,13,16H,1,4-5,10,12H2,2H3,(H,31,34)(H2,26,28,29).
What are the key properties of 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide?
6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide has a molecular weight of 477.50 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 167248113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).