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

C25H22FN5O2 — CID 58686128

IUPAC4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCCc1cc(CNC(=O)c2cc(C(=O)N[C@@H]3CCc4cc(C#N)ccc43)ncn2)ccc1F
InChIInChI=1S/C25H22FN5O2/c1-2-17-10-16(4-7-20(17)26)13-28-24(32)22-11-23(30-14-29-22)25(33)31-21-8-5-18-9-15(12-27)3-6-19(18)21/h3-4,6-7,9-11,14,21H,2,5,8,13H2,1H3,(H,28,32)(H,31,33)/t21-/m1/s1
InChIKeyRXLYSGCZEGHXNT-OAQYLSRUSA-N
MW443.48 g/mol
LogP3.40
Rot. Bonds6

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

4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 58686128) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
PubChem CID58686128
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCCc1cc(CNC(=O)c2cc(C(=O)N[C@@H]3CCc4cc(C#N)ccc43)ncn2)ccc1F
InChIInChI=1S/C25H22FN5O2/c1-2-17-10-16(4-7-20(17)26)13-28-24(32)22-11-23(30-14-29-22)25(33)31-21-8-5-18-9-15(12-27)3-6-19(18)21/h3-4,6-7,9-11,14,21H,2,5,8,13H2,1H3,(H,28,32)(H,31,33)/t21-/m1/s1
InChIKeyRXLYSGCZEGHXNT-OAQYLSRUSA-N
XLogP3.40
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Pyrimidine-4,6-dicarboxylic acid bis-(4-fluoro-3-methyl-benzylamide)
CID 5289110
N4,N6-Bis((3-methylphenyl)methyl)pyrimidine-4,6-dicarboxamide
CID 5289109
N4,N6-dibenzylpyrimidine-4,6-dicarboxamide
CID 15052873
CID 145976820
CID 145976820
(R)-N-(5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl)-6-methylpyrimidine-4-carboxamide
CID 139412611
6-[(4-cyanophenyl)methyl-methylamino]-N-phenylpyrimidine-4-carboxamide
CID 137656934
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
N-(5-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl)-2-methylpyrimidine-4-carboxamide
CID 139412927
N-[(1R)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-methylpyrimidine-4-carboxamide
CID 139413132
US20240216357, Example 239
CID 171744003
N-{[1-(2,3-Dihydro-1H-inden-2-YL)piperidin-4-YL]methyl}pyrimidine-4-carboxamide
CID 56717920
2-amino-N-[(R)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-6-methylpyrimidine-4-carboxamide
CID 95219513

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 58686128) is 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-ethyl-4-fluorophenyl)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-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide is CCc1cc(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-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is RXLYSGCZEGHXNT-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-2-17-10-16(4-7-20(17)26)13-28-24(32)22-11-23(30-14-29-22)25(33)31-21-8-5-18-9-15(12-27)3-6-19(18)21/h3-4,6-7,9-11,14,21H,2,5,8,13H2,1H3,(H,28,32)(H,31,33)/t21-/m1/s1.
What are the key properties of 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 443.48 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58686128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).