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

C25H23FN8O2 — CID 58686442

IUPAC2-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
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5ncn[nH]5)ccc43)nc(N)n2)ccc1F
InChIInChI=1S/C25H23FN8O2/c1-13-8-14(2-6-18(13)26)11-28-23(35)20-10-21(33-25(27)32-20)24(36)31-19-7-4-15-9-16(3-5-17(15)19)22-29-12-30-34-22/h2-3,5-6,8-10,12,19H,4,7,11H2,1H3,(H,28,35)(H,31,36)(H2,27,32,33)(H,29,30,34)/t19-/m0/s1
InChIKeyXZVGBSSNAJBKFR-IBGZPJMESA-N
MW486.51 g/mol
LogP2.64
Rot. Bonds6

About 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

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 (PubChem CID 58686442) has the molecular formula C25H23FN8O2 and a molecular weight of 486.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID58686442
Molecular FormulaC25H23FN8O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC Name2-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
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5ncn[nH]5)ccc43)nc(N)n2)ccc1F
InChIInChI=1S/C25H23FN8O2/c1-13-8-14(2-6-18(13)26)11-28-23(35)20-10-21(33-25(27)32-20)24(36)31-19-7-4-15-9-16(3-5-17(15)19)22-29-12-30-34-22/h2-3,5-6,8-10,12,19H,4,7,11H2,1H3,(H,28,35)(H,31,36)(H2,27,32,33)(H,29,30,34)/t19-/m0/s1
InChIKeyXZVGBSSNAJBKFR-IBGZPJMESA-N
XLogP2.64
TPSA151.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11576720
4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid
CID 58686434
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-[(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
(1S)-1-[[2-(dimethylamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686572
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
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
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
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-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58687018

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5ncn[nH]5)ccc43)nc(N)n2)ccc1F.
What is the InChIKey of 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?
The InChIKey is XZVGBSSNAJBKFR-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23FN8O2/c1-13-8-14(2-6-18(13)26)11-28-23(35)20-10-21(33-25(27)32-20)24(36)31-19-7-4-15-9-16(3-5-17(15)19)22-29-12-30-34-22/h2-3,5-6,8-10,12,19H,4,7,11H2,1H3,(H,28,35)(H,31,36)(H2,27,32,33)(H,29,30,34)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 486.51 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58686442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).