5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one

C38H38FN7O3S — CID 158830010

IUPAC5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N.COc1cccc(-c2ccc3c(c2)[C@]2(CCC3)CC(=O)N(C)C(N)=N2)c1
InChIInChI=1S/C21H23N3O2.C17H15FN4OS/c1-24-19(25)13-21(23-20(24)22)10-4-6-14-8-9-16(12-18(14)21)15-5-3-7-17(11-15)26-2;1-17(7-15(23)22(2)16(20)21-17)14-6-12(9-24-14)10-3-4-13(18)11(5-10)8-19/h3,5,7-9,11-12H,4,6,10,13H2,1-2H3,(H2,22,23);3-6,9H,7H2,1-2H3,(H2,20,21)/t21-;17-/m00/s1
InChIKeyIWXQZSQBJCVJOU-DJMLMHBKSA-N
MW691.83 g/mol
LogP5.89
Rot. Bonds4

About 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one

5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one (PubChem CID 158830010) has the molecular formula C38H38FN7O3S and a molecular weight of 691.83 g/mol. Its IUPAC name is 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one.

Molecular Properties

Compound Name5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one
PubChem CID158830010
Molecular FormulaC38H38FN7O3S
Molecular Weight691.83 g/mol
Exact Mass691.27
IUPAC Name5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N.COc1cccc(-c2ccc3c(c2)[C@]2(CCC3)CC(=O)N(C)C(N)=N2)c1
InChIInChI=1S/C21H23N3O2.C17H15FN4OS/c1-24-19(25)13-21(23-20(24)22)10-4-6-14-8-9-16(12-18(14)21)15-5-3-7-17(11-15)26-2;1-17(7-15(23)22(2)16(20)21-17)14-6-12(9-24-14)10-3-4-13(18)11(5-10)8-19/h3,5,7-9,11-12H,4,6,10,13H2,1-2H3,(H2,22,23);3-6,9H,7H2,1-2H3,(H2,20,21)/t21-;17-/m00/s1
InChIKeyIWXQZSQBJCVJOU-DJMLMHBKSA-N
XLogP5.89
TPSA150.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.83
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one?
The IUPAC name of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one (CID 158830010) is 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one.
What is the SMILES notation for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one?
The canonical SMILES for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one is CN1C(=O)C[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N.COc1cccc(-c2ccc3c(c2)[C@]2(CCC3)CC(=O)N(C)C(N)=N2)c1.
What is the InChIKey of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one?
The InChIKey is IWXQZSQBJCVJOU-DJMLMHBKSA-N. The full InChI is InChI=1S/C21H23N3O2.C17H15FN4OS/c1-24-19(25)13-21(23-20(24)22)10-4-6-14-8-9-16(12-18(14)21)15-5-3-7-17(11-15)26-2;1-17(7-15(23)22(2)16(20)21-17)14-6-12(9-24-14)10-3-4-13(18)11(5-10)8-19/h3,5,7-9,11-12H,4,6,10,13H2,1-2H3,(H2,22,23);3-6,9H,7H2,1-2H3,(H2,20,21)/t21-;17-/m00/s1.
What are the key properties of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one?
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one has a molecular weight of 691.83 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one is sourced from PubChem (CID 158830010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).