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

C22H22ClF2N11S — CID 167647808

IUPAC4-[(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
SMILESCc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C[C@H](C)n1c-2nnc1C(F)(F)n1cc(Cl)cn1.S
InChIInChI=1S/C22H20ClF2N11.H2S/c1-12-7-26-21(29-17-4-5-27-33(17)3)30-18(12)14-6-16-19-31-32-20(36(19)13(2)9-34(16)10-14)22(24,25)35-11-15(23)8-28-35;/h4-8,10-11,13H,9H2,1-3H3,(H,26,29,30);1H2/t13-;/m0./s1
InChIKeyQDCHCBYHSIDCEV-ZOWNYOTGSA-N
MW546.01 g/mol
LogP4.12
Rot. Bonds5

About 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

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 (PubChem CID 167647808) has the molecular formula C22H22ClF2N11S and a molecular weight of 546.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID167647808
Molecular FormulaC22H22ClF2N11S
Molecular Weight546.01 g/mol
Exact Mass545.14
IUPAC Name4-[(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
SMILESCc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C[C@H](C)n1c-2nnc1C(F)(F)n1cc(Cl)cn1.S
InChIInChI=1S/C22H20ClF2N11.H2S/c1-12-7-26-21(29-17-4-5-27-33(17)3)30-18(12)14-6-16-19-31-32-20(36(19)13(2)9-34(16)10-14)22(24,25)35-11-15(23)8-28-35;/h4-8,10-11,13H,9H2,1-3H3,(H,26,29,30);1H2/t13-;/m0./s1
InChIKeyQDCHCBYHSIDCEV-ZOWNYOTGSA-N
XLogP4.12
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.01
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C[C@H](C)n1c-2nnc1C(F)(F)n1cc(Cl)cn1.S.
What is the InChIKey of 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?
The InChIKey is QDCHCBYHSIDCEV-ZOWNYOTGSA-N. The full InChI is InChI=1S/C22H20ClF2N11.H2S/c1-12-7-26-21(29-17-4-5-27-33(17)3)30-18(12)14-6-16-19-31-32-20(36(19)13(2)9-34(16)10-14)22(24,25)35-11-15(23)8-28-35;/h4-8,10-11,13H,9H2,1-3H3,(H,26,29,30);1H2/t13-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 546.01 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167647808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).