5-(2,2-difluoroethyl)-4,6-dimethoxy-N-[(6-methyl-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine

C20H20F2N6O2S — CID 170742807

IUPAC5-(2,2-difluoroethyl)-4,6-dimethoxy-N-[(6-methyl-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine
SMILESCOc1nc(NSc2c[nH]c3c(-n4cccn4)c(C)ccc23)nc(OC)c1CC(F)F
InChIInChI=1S/C20H20F2N6O2S/c1-11-5-6-12-14(10-23-16(12)17(11)28-8-4-7-24-28)31-27-20-25-18(29-2)13(9-15(21)22)19(26-20)30-3/h4-8,10,15,23H,9H2,1-3H3,(H,25,26,27)
InChIKeyWNKKWIZMMIOGLA-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.40
Rot. Bonds8

About 5-(2,2-difluoroethyl)-4,6-dimethoxy-N-[(6-methyl-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine

5-(2,2-difluoroethyl)-4,6-dimethoxy-N-[(6-methyl-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine (PubChem CID 170742807) has the molecular formula C20H20F2N6O2S and a molecular weight of 446.48 g/mol. Its IUPAC name is 5-(2,2-difluoroethyl)-4,6-dimethoxy-N-[(6-methyl-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(2,2-difluoroethyl)-4,6-dimethoxy-N-[(6-methyl-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine
PubChem CID170742807
Molecular FormulaC20H20F2N6O2S
Molecular Weight446.48 g/mol
Exact Mass446.13
IUPAC Name5-(2,2-difluoroethyl)-4,6-dimethoxy-N-[(6-methyl-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine
SMILESCOc1nc(NSc2c[nH]c3c(-n4cccn4)c(C)ccc23)nc(OC)c1CC(F)F
InChIInChI=1S/C20H20F2N6O2S/c1-11-5-6-12-14(10-23-16(12)17(11)28-8-4-7-24-28)31-27-20-25-18(29-2)13(9-15(21)22)19(26-20)30-3/h4-8,10,15,23H,9H2,1-3H3,(H,25,26,27)
InChIKeyWNKKWIZMMIOGLA-UHFFFAOYSA-N
XLogP4.40
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(2,2-difluoroethyl)-4,6-dimethoxy-N-[(6-methyl-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethyl)-4,6-dimethoxy-N-[(6-methyl-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine?
The IUPAC name of 5-(2,2-difluoroethyl)-4,6-dimethoxy-N-[(6-methyl-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine (CID 170742807) is 5-(2,2-difluoroethyl)-4,6-dimethoxy-N-[(6-methyl-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine.
What is the SMILES notation for 5-(2,2-difluoroethyl)-4,6-dimethoxy-N-[(6-methyl-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine?
The canonical SMILES for 5-(2,2-difluoroethyl)-4,6-dimethoxy-N-[(6-methyl-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine is COc1nc(NSc2c[nH]c3c(-n4cccn4)c(C)ccc23)nc(OC)c1CC(F)F.
What is the InChIKey of 5-(2,2-difluoroethyl)-4,6-dimethoxy-N-[(6-methyl-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine?
The InChIKey is WNKKWIZMMIOGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O2S/c1-11-5-6-12-14(10-23-16(12)17(11)28-8-4-7-24-28)31-27-20-25-18(29-2)13(9-15(21)22)19(26-20)30-3/h4-8,10,15,23H,9H2,1-3H3,(H,25,26,27).
What are the key properties of 5-(2,2-difluoroethyl)-4,6-dimethoxy-N-[(6-methyl-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine?
5-(2,2-difluoroethyl)-4,6-dimethoxy-N-[(6-methyl-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine has a molecular weight of 446.48 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethyl)-4,6-dimethoxy-N-[(6-methyl-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine is sourced from PubChem (CID 170742807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).