4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide

C25H25FN6O — CID 58072874

IUPAC4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide
SMILESCCc1ncnc(-c2ccc(C(=O)NC3CCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H25FN6O/c1-3-22-20(7-4-16-5-9-23(27)28-13-16)24(30-15-29-22)17-6-8-19(21(26)12-17)25(33)31-18-10-11-32(2)14-18/h5-6,8-9,12-13,15,18H,3,10-11,14H2,1-2H3,(H2,27,28)(H,31,33)
InChIKeyGRFDUUWXNPVOAS-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.66
Rot. Bonds4

About 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide (PubChem CID 58072874) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide.

Molecular Properties

Compound Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide
PubChem CID58072874
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide
SMILESCCc1ncnc(-c2ccc(C(=O)NC3CCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H25FN6O/c1-3-22-20(7-4-16-5-9-23(27)28-13-16)24(30-15-29-22)17-6-8-19(21(26)12-17)25(33)31-18-10-11-32(2)14-18/h5-6,8-9,12-13,15,18H,3,10-11,14H2,1-2H3,(H2,27,28)(H,31,33)
InChIKeyGRFDUUWXNPVOAS-UHFFFAOYSA-N
XLogP2.66
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide
CID 58072998
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 58072953
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
CID 58072834
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone
CID 76687271
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide
CID 58073024
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 53354249
2-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 58072858
tert-butyl N-[7-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
CID 58072946
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 58072617
[4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
CID 53354252
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 58073075
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 58072662

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide?
The IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide (CID 58072874) is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide.
What is the SMILES notation for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide?
The canonical SMILES for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide is CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide?
The InChIKey is GRFDUUWXNPVOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-3-22-20(7-4-16-5-9-23(27)28-13-16)24(30-15-29-22)17-6-8-19(21(26)12-17)25(33)31-18-10-11-32(2)14-18/h5-6,8-9,12-13,15,18H,3,10-11,14H2,1-2H3,(H2,27,28)(H,31,33).
What are the key properties of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide?
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide has a molecular weight of 444.51 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide is sourced from PubChem (CID 58072874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).