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-(2-methoxyethyl)pyrazol-3-yl]-5-methylpyrimidin-2-amine

C27H26F3N9O — CID 155376546

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-(2-methoxyethyl)pyrazol-3-yl]-5-methylpyrimidin-2-amine
SMILESCOCCn1nccc1Nc1ncc(C)c(-c2cc3n(c2)C[C@H](C)n2c-3nnc2C(F)(F)c2ccccc2F)n1
InChIInChI=1S/C27H26F3N9O/c1-16-13-31-26(33-22-8-9-32-38(22)10-11-40-3)34-23(16)18-12-21-24-35-36-25(39(24)17(2)14-37(21)15-18)27(29,30)19-6-4-5-7-20(19)28/h4-9,12-13,15,17H,10-11,14H2,1-3H3,(H,31,33,34)/t17-/m0/s1
InChIKeyGRAHXKBSJUROBQ-KRWDZBQOSA-N
MW549.56 g/mol
LogP4.95
Rot. Bonds8

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-(2-methoxyethyl)pyrazol-3-yl]-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-(2-methoxyethyl)pyrazol-3-yl]-5-methylpyrimidin-2-amine (PubChem CID 155376546) has the molecular formula C27H26F3N9O and a molecular weight of 549.56 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-(2-methoxyethyl)pyrazol-3-yl]-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-(2-methoxyethyl)pyrazol-3-yl]-5-methylpyrimidin-2-amine
PubChem CID155376546
Molecular FormulaC27H26F3N9O
Molecular Weight549.56 g/mol
Exact Mass549.22
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-(2-methoxyethyl)pyrazol-3-yl]-5-methylpyrimidin-2-amine
SMILESCOCCn1nccc1Nc1ncc(C)c(-c2cc3n(c2)C[C@H](C)n2c-3nnc2C(F)(F)c2ccccc2F)n1
InChIInChI=1S/C27H26F3N9O/c1-16-13-31-26(33-22-8-9-32-38(22)10-11-40-3)34-23(16)18-12-21-24-35-36-25(39(24)17(2)14-37(21)15-18)27(29,30)19-6-4-5-7-20(19)28/h4-9,12-13,15,17H,10-11,14H2,1-3H3,(H,31,33,34)/t17-/m0/s1
InChIKeyGRAHXKBSJUROBQ-KRWDZBQOSA-N
XLogP4.95
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(2-methoxyethyl)pyrazol-3-yl]-5-methylpyrimidin-2-amine with MolForge

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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-(2-methoxyethyl)pyrazol-3-yl]-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-(2-methoxyethyl)pyrazol-3-yl]-5-methylpyrimidin-2-amine (CID 155376546) 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-(2-methoxyethyl)pyrazol-3-yl]-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-(2-methoxyethyl)pyrazol-3-yl]-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-(2-methoxyethyl)pyrazol-3-yl]-5-methylpyrimidin-2-amine is COCCn1nccc1Nc1ncc(C)c(-c2cc3n(c2)C[C@H](C)n2c-3nnc2C(F)(F)c2ccccc2F)n1.
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-(2-methoxyethyl)pyrazol-3-yl]-5-methylpyrimidin-2-amine?
The InChIKey is GRAHXKBSJUROBQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H26F3N9O/c1-16-13-31-26(33-22-8-9-32-38(22)10-11-40-3)34-23(16)18-12-21-24-35-36-25(39(24)17(2)14-37(21)15-18)27(29,30)19-6-4-5-7-20(19)28/h4-9,12-13,15,17H,10-11,14H2,1-3H3,(H,31,33,34)/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-(2-methoxyethyl)pyrazol-3-yl]-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-(2-methoxyethyl)pyrazol-3-yl]-5-methylpyrimidin-2-amine has a molecular weight of 549.56 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-(2-methoxyethyl)pyrazol-3-yl]-5-methylpyrimidin-2-amine is sourced from PubChem (CID 155376546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).