4-[(7R)-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

C25H23ClF2N10O — CID 155367232

IUPAC4-[(7R)-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
SMILESCOC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2-c2nnc(C(F)(F)c3ccccc3Cl)n21
InChIInChI=1S/C25H23ClF2N10O/c1-14-10-29-24(32-19-8-9-30-36(19)2)33-20(14)18-12-37-11-15(13-39-3)38-22(21(37)31-18)34-35-23(38)25(27,28)16-6-4-5-7-17(16)26/h4-10,12,15H,11,13H2,1-3H3,(H,29,32,33)/t15-/m1/s1
InChIKeyOTBZZZGNWQDSKI-OAHLLOKOSA-N
MW552.98 g/mol
LogP4.38
Rot. Bonds7

About 4-[(7R)-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

4-[(7R)-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 (PubChem CID 155367232) has the molecular formula C25H23ClF2N10O and a molecular weight of 552.98 g/mol. Its IUPAC name is 4-[(7R)-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.

Molecular Properties

Compound Name4-[(7R)-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
PubChem CID155367232
Molecular FormulaC25H23ClF2N10O
Molecular Weight552.98 g/mol
Exact Mass552.17
IUPAC Name4-[(7R)-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
SMILESCOC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2-c2nnc(C(F)(F)c3ccccc3Cl)n21
InChIInChI=1S/C25H23ClF2N10O/c1-14-10-29-24(32-19-8-9-30-36(19)2)33-20(14)18-12-37-11-15(13-39-3)38-22(21(37)31-18)34-35-23(38)25(27,28)16-6-4-5-7-17(16)26/h4-10,12,15H,11,13H2,1-3H3,(H,29,32,33)/t15-/m1/s1
InChIKeyOTBZZZGNWQDSKI-OAHLLOKOSA-N
XLogP4.38
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.98
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[(7R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(7R)-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?
The IUPAC name of 4-[(7R)-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 155367232) is 4-[(7R)-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.
What is the SMILES notation for 4-[(7R)-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?
The canonical SMILES for 4-[(7R)-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 is COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2-c2nnc(C(F)(F)c3ccccc3Cl)n21.
What is the InChIKey of 4-[(7R)-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?
The InChIKey is OTBZZZGNWQDSKI-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H23ClF2N10O/c1-14-10-29-24(32-19-8-9-30-36(19)2)33-20(14)18-12-37-11-15(13-39-3)38-22(21(37)31-18)34-35-23(38)25(27,28)16-6-4-5-7-17(16)26/h4-10,12,15H,11,13H2,1-3H3,(H,29,32,33)/t15-/m1/s1.
What are the key properties of 4-[(7R)-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?
4-[(7R)-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 has a molecular weight of 552.98 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R)-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 is sourced from PubChem (CID 155367232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).