4-N-[(6S)-2-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

C22H18FN5O2S — CID 58686252

IUPAC4-N-[(6S)-2-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C#N)sc43)ncn2)ccc1F
InChIInChI=1S/C22H18FN5O2S/c1-12-6-13(2-4-16(12)23)10-25-21(29)18-8-19(27-11-26-18)22(30)28-17-5-3-14-7-15(9-24)31-20(14)17/h2,4,6-8,11,17H,3,5,10H2,1H3,(H,25,29)(H,28,30)/t17-/m0/s1
InChIKeyLUKRIPFDBKBASE-KRWDZBQOSA-N
MW435.48 g/mol
LogP3.20
Rot. Bonds5

About 4-N-[(6S)-2-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

4-N-[(6S)-2-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 58686252) has the molecular formula C22H18FN5O2S and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-N-[(6S)-2-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(6S)-2-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
PubChem CID58686252
Molecular FormulaC22H18FN5O2S
Molecular Weight435.48 g/mol
Exact Mass435.12
IUPAC Name4-N-[(6S)-2-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C#N)sc43)ncn2)ccc1F
InChIInChI=1S/C22H18FN5O2S/c1-12-6-13(2-4-16(12)23)10-25-21(29)18-8-19(27-11-26-18)22(30)28-17-5-3-14-7-15(9-24)31-20(14)17/h2,4,6-8,11,17H,3,5,10H2,1H3,(H,25,29)(H,28,30)/t17-/m0/s1
InChIKeyLUKRIPFDBKBASE-KRWDZBQOSA-N
XLogP3.20
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-[(6S)-2-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide with MolForge

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Related Compounds

6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(6S)-2-(1H-1,2,4-triazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]pyrimidine-4,6-dicarboxamide
CID 58686033
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrimidine-4,6-dicarboxamide
CID 58686089
4-N-[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686072
4-N-(5-cyanospiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686675
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11576720
4-N-[(1S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686187
4-N-[(1S)-5-cyano-2,2-dimethyl-1,3-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686318
methyl (1S)-1-[[2-cyano-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 58686343
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980526
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-[(4-hydroxy-1-methylimidazol-2-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 91159312
4-N-[(3R)-6-cyano-1-(dimethylcarbamoyl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686458
2-amino-6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686241

Frequently Asked Questions

What is the IUPAC name of 4-N-[(6S)-2-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(6S)-2-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 58686252) is 4-N-[(6S)-2-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(6S)-2-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(6S)-2-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C#N)sc43)ncn2)ccc1F.
What is the InChIKey of 4-N-[(6S)-2-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is LUKRIPFDBKBASE-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18FN5O2S/c1-12-6-13(2-4-16(12)23)10-25-21(29)18-8-19(27-11-26-18)22(30)28-17-5-3-14-7-15(9-24)31-20(14)17/h2,4,6-8,11,17H,3,5,10H2,1H3,(H,25,29)(H,28,30)/t17-/m0/s1.
What are the key properties of 4-N-[(6S)-2-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(6S)-2-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 435.48 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(6S)-2-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58686252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).