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]-5-methyl-N-[2-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-amine

C27H24F3N9O — CID 155376552

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]-5-methyl-N-[2-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccnn2C2COC2)nc1-c1cc2n(c1)C[C@H](C)n1c-2nnc1C(F)(F)c1ccccc1F
InChIInChI=1S/C27H24F3N9O/c1-15-10-31-26(33-22-7-8-32-39(22)18-13-40-14-18)34-23(15)17-9-21-24-35-36-25(38(24)16(2)11-37(21)12-17)27(29,30)19-5-3-4-6-20(19)28/h3-10,12,16,18H,11,13-14H2,1-2H3,(H,31,33,34)/t16-/m0/s1
InChIKeyHKQVCXOAXMZESK-INIZCTEOSA-N
MW547.55 g/mol
LogP4.88
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]-5-methyl-N-[2-(oxetan-3-yl)pyrazol-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]-5-methyl-N-[2-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 155376552) has the molecular formula C27H24F3N9O and a molecular weight of 547.55 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]-5-methyl-N-[2-(oxetan-3-yl)pyrazol-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]-5-methyl-N-[2-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-amine
PubChem CID155376552
Molecular FormulaC27H24F3N9O
Molecular Weight547.55 g/mol
Exact Mass547.21
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]-5-methyl-N-[2-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccnn2C2COC2)nc1-c1cc2n(c1)C[C@H](C)n1c-2nnc1C(F)(F)c1ccccc1F
InChIInChI=1S/C27H24F3N9O/c1-15-10-31-26(33-22-7-8-32-39(22)18-13-40-14-18)34-23(15)17-9-21-24-35-36-25(38(24)16(2)11-37(21)12-17)27(29,30)19-5-3-4-6-20(19)28/h3-10,12,16,18H,11,13-14H2,1-2H3,(H,31,33,34)/t16-/m0/s1
InChIKeyHKQVCXOAXMZESK-INIZCTEOSA-N
XLogP4.88
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 54.88
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]-5-methyl-N-[2-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-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]-5-methyl-N-[2-(oxetan-3-yl)pyrazol-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]-5-methyl-N-[2-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-amine (CID 155376552) 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]-5-methyl-N-[2-(oxetan-3-yl)pyrazol-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]-5-methyl-N-[2-(oxetan-3-yl)pyrazol-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]-5-methyl-N-[2-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-amine is Cc1cnc(Nc2ccnn2C2COC2)nc1-c1cc2n(c1)C[C@H](C)n1c-2nnc1C(F)(F)c1ccccc1F.
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]-5-methyl-N-[2-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is HKQVCXOAXMZESK-INIZCTEOSA-N. The full InChI is InChI=1S/C27H24F3N9O/c1-15-10-31-26(33-22-7-8-32-39(22)18-13-40-14-18)34-23(15)17-9-21-24-35-36-25(38(24)16(2)11-37(21)12-17)27(29,30)19-5-3-4-6-20(19)28/h3-10,12,16,18H,11,13-14H2,1-2H3,(H,31,33,34)/t16-/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]-5-methyl-N-[2-(oxetan-3-yl)pyrazol-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]-5-methyl-N-[2-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 547.55 g/mol, XLogP of 4.88, 6 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]-5-methyl-N-[2-(oxetan-3-yl)pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 155376552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).