1-[3-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(nitrosomethyl)prop-2-en-1-one;ethane

C26H28FN7O3 — CID 144832428

IUPAC1-[3-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(nitrosomethyl)prop-2-en-1-one;ethane
SMILESCC.[H]/N=C(\c1cc(O)cc(F)c1)c1c(N)ncnc1NC1Cc2ccccc2N(C(=O)C(=C)CN=O)C1
InChIInChI=1S/C24H22FN7O3.C2H6/c1-13(10-30-35)24(34)32-11-17(7-14-4-2-3-5-19(14)32)31-23-20(22(27)28-12-29-23)21(26)15-6-16(25)9-18(33)8-15;1-2/h2-6,8-9,12,17,26,33H,1,7,10-11H2,(H3,27,28,29,31);1-2H3/b26-21+;
InChIKeyXEAWCLLKPKENCE-HCPJHKKFSA-N
MW505.55 g/mol
LogP4.04
Rot. Bonds7

About 1-[3-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(nitrosomethyl)prop-2-en-1-one;ethane

1-[3-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(nitrosomethyl)prop-2-en-1-one;ethane (PubChem CID 144832428) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is 1-[3-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(nitrosomethyl)prop-2-en-1-one;ethane.

Molecular Properties

Compound Name1-[3-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(nitrosomethyl)prop-2-en-1-one;ethane
PubChem CID144832428
Molecular FormulaC26H28FN7O3
Molecular Weight505.55 g/mol
Exact Mass505.22
IUPAC Name1-[3-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(nitrosomethyl)prop-2-en-1-one;ethane
SMILESCC.[H]/N=C(\c1cc(O)cc(F)c1)c1c(N)ncnc1NC1Cc2ccccc2N(C(=O)C(=C)CN=O)C1
InChIInChI=1S/C24H22FN7O3.C2H6/c1-13(10-30-35)24(34)32-11-17(7-14-4-2-3-5-19(14)32)31-23-20(22(27)28-12-29-23)21(26)15-6-16(25)9-18(33)8-15;1-2/h2-6,8-9,12,17,26,33H,1,7,10-11H2,(H3,27,28,29,31);1-2H3/b26-21+;
InChIKeyXEAWCLLKPKENCE-HCPJHKKFSA-N
XLogP4.04
TPSA157.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(nitrosomethyl)prop-2-en-1-one;ethane with MolForge

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Related Compounds

3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol
CID 144832497
3-[4-amino-6-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol
CID 144832280
4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 144832479
3-[4-amino-6-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pyrimidine-5-carboximidoyl]-5-fluorophenol
CID 144832228
1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(nitrosomethyl)prop-2-en-1-one
CID 166787687
3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-4-chlorophenol
CID 144832436
5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol
CID 144832344
3-[[6-amino-5-(5-fluoro-6-prop-2-enoxy-1H-indole-2-carboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinoline-1-carbaldehyde;prop-1-ene
CID 144832358
4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
CID 144819373
tert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate
CID 167227211
tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 88960620
1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 123457888

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(nitrosomethyl)prop-2-en-1-one;ethane?
The IUPAC name of 1-[3-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(nitrosomethyl)prop-2-en-1-one;ethane (CID 144832428) is 1-[3-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(nitrosomethyl)prop-2-en-1-one;ethane.
What is the SMILES notation for 1-[3-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(nitrosomethyl)prop-2-en-1-one;ethane?
The canonical SMILES for 1-[3-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(nitrosomethyl)prop-2-en-1-one;ethane is CC.[H]/N=C(\c1cc(O)cc(F)c1)c1c(N)ncnc1NC1Cc2ccccc2N(C(=O)C(=C)CN=O)C1.
What is the InChIKey of 1-[3-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(nitrosomethyl)prop-2-en-1-one;ethane?
The InChIKey is XEAWCLLKPKENCE-HCPJHKKFSA-N. The full InChI is InChI=1S/C24H22FN7O3.C2H6/c1-13(10-30-35)24(34)32-11-17(7-14-4-2-3-5-19(14)32)31-23-20(22(27)28-12-29-23)21(26)15-6-16(25)9-18(33)8-15;1-2/h2-6,8-9,12,17,26,33H,1,7,10-11H2,(H3,27,28,29,31);1-2H3/b26-21+;.
What are the key properties of 1-[3-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(nitrosomethyl)prop-2-en-1-one;ethane?
1-[3-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(nitrosomethyl)prop-2-en-1-one;ethane has a molecular weight of 505.55 g/mol, XLogP of 4.04, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(nitrosomethyl)prop-2-en-1-one;ethane is sourced from PubChem (CID 144832428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).