4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C24H20F3N9 — CID 155376421

IUPAC4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESC[C@H]1Cn2cc(-c3ccnc(Nc4ccnn4C)n3)cc2-c2nnc(C(F)(F)c3ccccc3F)n21
InChIInChI=1S/C24H20F3N9/c1-14-12-35-13-15(18-7-9-28-23(30-18)31-20-8-10-29-34(20)2)11-19(35)21-32-33-22(36(14)21)24(26,27)16-5-3-4-6-17(16)25/h3-11,13-14H,12H2,1-2H3,(H,28,30,31)/t14-/m0/s1
InChIKeyOUBVSKFZZFZLDD-AWEZNQCLSA-N
MW491.48 g/mol
LogP4.53
Rot. Bonds5

About 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 155376421) has the molecular formula C24H20F3N9 and a molecular weight of 491.48 g/mol. Its IUPAC name is 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID155376421
Molecular FormulaC24H20F3N9
Molecular Weight491.48 g/mol
Exact Mass491.18
IUPAC Name4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESC[C@H]1Cn2cc(-c3ccnc(Nc4ccnn4C)n3)cc2-c2nnc(C(F)(F)c3ccccc3F)n21
InChIInChI=1S/C24H20F3N9/c1-14-12-35-13-15(18-7-9-28-23(30-18)31-20-8-10-29-34(20)2)11-19(35)21-32-33-22(36(14)21)24(26,27)16-5-3-4-6-17(16)25/h3-11,13-14H,12H2,1-2H3,(H,28,30,31)/t14-/m0/s1
InChIKeyOUBVSKFZZFZLDD-AWEZNQCLSA-N
XLogP4.53
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine with MolForge

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Related Compounds

4-[(7R)-5-[difluoro-(2-fluorophenyl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 165375774
4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methoxy-5-methyl-4-pyridinyl)-5-methylpyrimidin-2-amine
CID 155376540
4-[(8S)-5-[difluoro-(2-fluorophenyl)methyl]-8-fluoro-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine;sulfane
CID 167638252
4-[(7S)-5-[(4-chloropyrazol-1-yl)-difluoromethyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;sulfane
CID 167647808
4-[(7R)-5-[(2-chlorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-fluoro-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 155376637
4-(2-fluoro-4-pyridinyl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118209477
4-[(7R)-5-[difluoro-(4-fluorophenyl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 155376397
4-[(7R)-5-(1,1-difluoropropyl)-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 155376301
4-[5-[(2-fluorophenoxy)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 155376269
4-[(7R)-7-(fluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 155376595
4-[5-[(2-chlorophenyl)-difluoromethyl]-7-(methoxymethyl)-3,4,6,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 155376511
2-(2-chlorophenyl)-2,2-difluoro-1-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]ethanone
CID 130204594

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 155376421) is 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is C[C@H]1Cn2cc(-c3ccnc(Nc4ccnn4C)n3)cc2-c2nnc(C(F)(F)c3ccccc3F)n21.
What is the InChIKey of 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is OUBVSKFZZFZLDD-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H20F3N9/c1-14-12-35-13-15(18-7-9-28-23(30-18)31-20-8-10-29-34(20)2)11-19(35)21-32-33-22(36(14)21)24(26,27)16-5-3-4-6-17(16)25/h3-11,13-14H,12H2,1-2H3,(H,28,30,31)/t14-/m0/s1.
What are the key properties of 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 491.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 155376421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).