4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide

C24H20FN5O3 — CID 58686068

IUPAC4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCOc1cc(CNC(=O)c2cc(C(=O)N[C@@H]3CCc4cc(C#N)ccc43)ncn2)ccc1F
InChIInChI=1S/C24H20FN5O3/c1-33-22-9-15(3-6-18(22)25)12-27-23(31)20-10-21(29-13-28-20)24(32)30-19-7-4-16-8-14(11-26)2-5-17(16)19/h2-3,5-6,8-10,13,19H,4,7,12H2,1H3,(H,27,31)(H,30,32)/t19-/m1/s1
InChIKeyAYJSYLQMLRXVCQ-LJQANCHMSA-N
MW445.45 g/mol
LogP2.84
Rot. Bonds6

About 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide

4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 58686068) has the molecular formula C24H20FN5O3 and a molecular weight of 445.45 g/mol. Its IUPAC name is 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide
PubChem CID58686068
Molecular FormulaC24H20FN5O3
Molecular Weight445.45 g/mol
Exact Mass445.16
IUPAC Name4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCOc1cc(CNC(=O)c2cc(C(=O)N[C@@H]3CCc4cc(C#N)ccc43)ncn2)ccc1F
InChIInChI=1S/C24H20FN5O3/c1-33-22-9-15(3-6-18(22)25)12-27-23(31)20-10-21(29-13-28-20)24(32)30-19-7-4-16-8-14(11-26)2-5-17(16)19/h2-3,5-6,8-10,13,19H,4,7,12H2,1H3,(H,27,31)(H,30,32)/t19-/m1/s1
InChIKeyAYJSYLQMLRXVCQ-LJQANCHMSA-N
XLogP2.84
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide with MolForge

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Related Compounds

5-methoxy-2-[2-[2-[(1R)-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]benzamide
CID 67406727
5-methoxy-N-methyl-2-[2-[2-[(1R)-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]benzamide
CID 118725965
N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide
CID 155288154
4-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4,6-dicarboxamide
CID 155379241
[18F]Fmbp
CID 168433295
6-N-[[4-(2-fluoroethoxy)phenyl]methyl]-4-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 172447750
4-N-(5-cyano-3,3-difluoro-1,2-dihydroinden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686287
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11504293
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11512370
6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11519695
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11562416
6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11592104

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 58686068) is 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide is COc1cc(CNC(=O)c2cc(C(=O)N[C@@H]3CCc4cc(C#N)ccc43)ncn2)ccc1F.
What is the InChIKey of 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is AYJSYLQMLRXVCQ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H20FN5O3/c1-33-22-9-15(3-6-18(22)25)12-27-23(31)20-10-21(29-13-28-20)24(32)30-19-7-4-16-8-14(11-26)2-5-17(16)19/h2-3,5-6,8-10,13,19H,4,7,12H2,1H3,(H,27,31)(H,30,32)/t19-/m1/s1.
What are the key properties of 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 445.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58686068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).