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

C28H25F3N8O — CID 155376540

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-methoxy-5-methyl-4-pyridinyl)-5-methylpyrimidin-2-amine
SMILESCOc1cc(Nc2ncc(C)c(-c3cc4n(c3)C[C@H](C)n3c-4nnc3C(F)(F)c3ccccc3F)n2)c(C)cn1
InChIInChI=1S/C28H25F3N8O/c1-15-11-32-23(40-4)10-21(15)34-27-33-12-16(2)24(35-27)18-9-22-25-36-37-26(39(25)17(3)13-38(22)14-18)28(30,31)19-7-5-6-8-20(19)29/h5-12,14,17H,13H2,1-4H3,(H,32,33,34,35)/t17-/m0/s1
InChIKeyIXPRGENJKQEQPN-KRWDZBQOSA-N
MW546.56 g/mol
LogP5.82
Rot. Bonds6

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-methoxy-5-methyl-4-pyridinyl)-5-methylpyrimidin-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-methoxy-5-methyl-4-pyridinyl)-5-methylpyrimidin-2-amine (PubChem CID 155376540) has the molecular formula C28H25F3N8O and a molecular weight of 546.56 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-methoxy-5-methyl-4-pyridinyl)-5-methylpyrimidin-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-methoxy-5-methyl-4-pyridinyl)-5-methylpyrimidin-2-amine
PubChem CID155376540
Molecular FormulaC28H25F3N8O
Molecular Weight546.56 g/mol
Exact Mass546.21
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-methoxy-5-methyl-4-pyridinyl)-5-methylpyrimidin-2-amine
SMILESCOc1cc(Nc2ncc(C)c(-c3cc4n(c3)C[C@H](C)n3c-4nnc3C(F)(F)c3ccccc3F)n2)c(C)cn1
InChIInChI=1S/C28H25F3N8O/c1-15-11-32-23(40-4)10-21(15)34-27-33-12-16(2)24(35-27)18-9-22-25-36-37-26(39(25)17(3)13-38(22)14-18)28(30,31)19-7-5-6-8-20(19)29/h5-12,14,17H,13H2,1-4H3,(H,32,33,34,35)/t17-/m0/s1
InChIKeyIXPRGENJKQEQPN-KRWDZBQOSA-N
XLogP5.82
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.56
LogP ≤ 55.82
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-methoxy-5-methyl-4-pyridinyl)-5-methylpyrimidin-2-amine with MolForge

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Related Compounds

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-[(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
2-N-(2-methoxy-5-methyl-4-pyridinyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118896267
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
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-heptan-4-yloxy-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 145190817
4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 90338980
5-chloro-N-(2-methoxy-5-methyl-4-pyridinyl)-4-methylpyrimidin-2-amine
CID 146516000
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
N-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90341252
1-[5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 159223516
2-[7-fluoro-6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
CID 162648971

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-methoxy-5-methyl-4-pyridinyl)-5-methylpyrimidin-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-methoxy-5-methyl-4-pyridinyl)-5-methylpyrimidin-2-amine (CID 155376540) 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-methoxy-5-methyl-4-pyridinyl)-5-methylpyrimidin-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-methoxy-5-methyl-4-pyridinyl)-5-methylpyrimidin-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-methoxy-5-methyl-4-pyridinyl)-5-methylpyrimidin-2-amine is COc1cc(Nc2ncc(C)c(-c3cc4n(c3)C[C@H](C)n3c-4nnc3C(F)(F)c3ccccc3F)n2)c(C)cn1.
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-methoxy-5-methyl-4-pyridinyl)-5-methylpyrimidin-2-amine?
The InChIKey is IXPRGENJKQEQPN-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H25F3N8O/c1-15-11-32-23(40-4)10-21(15)34-27-33-12-16(2)24(35-27)18-9-22-25-36-37-26(39(25)17(3)13-38(22)14-18)28(30,31)19-7-5-6-8-20(19)29/h5-12,14,17H,13H2,1-4H3,(H,32,33,34,35)/t17-/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-methoxy-5-methyl-4-pyridinyl)-5-methylpyrimidin-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-methoxy-5-methyl-4-pyridinyl)-5-methylpyrimidin-2-amine has a molecular weight of 546.56 g/mol, XLogP of 5.82, 6 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-methoxy-5-methyl-4-pyridinyl)-5-methylpyrimidin-2-amine is sourced from PubChem (CID 155376540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).