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

C23H20FN7O2S — CID 58686033

IUPAC6-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
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5ncn[nH]5)sc43)ncn2)ccc1F
InChIInChI=1S/C23H20FN7O2S/c1-12-6-13(2-4-15(12)24)9-25-22(32)17-8-18(27-10-26-17)23(33)30-16-5-3-14-7-19(34-20(14)16)21-28-11-29-31-21/h2,4,6-8,10-11,16H,3,5,9H2,1H3,(H,25,32)(H,30,33)(H,28,29,31)/t16-/m0/s1
InChIKeyOBEFACJCSIDXQP-INIZCTEOSA-N
MW477.53 g/mol
LogP3.12
Rot. Bonds6

About 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

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 (PubChem CID 58686033) has the molecular formula C23H20FN7O2S and a molecular weight of 477.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID58686033
Molecular FormulaC23H20FN7O2S
Molecular Weight477.53 g/mol
Exact Mass477.14
IUPAC Name6-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
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5ncn[nH]5)sc43)ncn2)ccc1F
InChIInChI=1S/C23H20FN7O2S/c1-12-6-13(2-4-15(12)24)9-25-22(32)17-8-18(27-10-26-17)23(33)30-16-5-3-14-7-19(34-20(14)16)21-28-11-29-31-21/h2,4,6-8,10-11,16H,3,5,9H2,1H3,(H,25,32)(H,30,33)(H,28,29,31)/t16-/m0/s1
InChIKeyOBEFACJCSIDXQP-INIZCTEOSA-N
XLogP3.12
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
2-amino-6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686442
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
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
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
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
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-(trifluoromethoxy)phenyl]methyl]-4-N-[(1R)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686847
methyl (1E,3S,6S,8Z)-6-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-3-methylcyclonona-1,8-diene-1-carboxylate
CID 143272552
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1R)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686662

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5ncn[nH]5)sc43)ncn2)ccc1F.
What is the InChIKey of 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?
The InChIKey is OBEFACJCSIDXQP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20FN7O2S/c1-12-6-13(2-4-15(12)24)9-25-22(32)17-8-18(27-10-26-17)23(33)30-16-5-3-14-7-19(34-20(14)16)21-28-11-29-31-21/h2,4,6-8,10-11,16H,3,5,9H2,1H3,(H,25,32)(H,30,33)(H,28,29,31)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 477.53 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58686033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).