4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide

C23H23FN6O — CID 142557143

IUPAC4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
SMILESC=CCNC(=O)c1cnc(Nc2ccc3c(c2)CCNC3)nc1Nc1ccc(F)cc1
InChIInChI=1S/C23H23FN6O/c1-2-10-26-22(31)20-14-27-23(30-21(20)28-18-7-4-17(24)5-8-18)29-19-6-3-16-13-25-11-9-15(16)12-19/h2-8,12,14,25H,1,9-11,13H2,(H,26,31)(H2,27,28,29,30)
InChIKeyZHVLDKGGDXXFBC-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.66
Rot. Bonds7

About 4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide

4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide (PubChem CID 142557143) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
PubChem CID142557143
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
SMILESC=CCNC(=O)c1cnc(Nc2ccc3c(c2)CCNC3)nc1Nc1ccc(F)cc1
InChIInChI=1S/C23H23FN6O/c1-2-10-26-22(31)20-14-27-23(30-21(20)28-18-7-4-17(24)5-8-18)29-19-6-3-16-13-25-11-9-15(16)12-19/h2-8,12,14,25H,1,9-11,13H2,(H,26,31)(H2,27,28,29,30)
InChIKeyZHVLDKGGDXXFBC-UHFFFAOYSA-N
XLogP3.66
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide with MolForge

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Related Compounds

4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557766
4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557438
4-[[(1E,3Z)-1-amino-6-hydroxy-5,6-dimethylhepta-1,3-dienyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557244
4-(cyclopropylamino)-N-(2-hydroxyethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 156831641
N-cyclopropyl-4-[[3-fluoro-6-(1-hydroxycyclopropyl)-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 163261271
4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 155202813
4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 155709552
4-[[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 155202965
4-[[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 156524074
N-cyclopropyl-4-[[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 155709237
4-[(6-tert-butyl-2-pyridinyl)amino]-N-(cyclobutylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557484
4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 138554164

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide (CID 142557143) is 4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc3c(c2)CCNC3)nc1Nc1ccc(F)cc1.
What is the InChIKey of 4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
The InChIKey is ZHVLDKGGDXXFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-2-10-26-22(31)20-14-27-23(30-21(20)28-18-7-4-17(24)5-8-18)29-19-6-3-16-13-25-11-9-15(16)12-19/h2-8,12,14,25H,1,9-11,13H2,(H,26,31)(H2,27,28,29,30).
What are the key properties of 4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 3.66, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 142557143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).