8-N-(4-chloro-1-methylpyrazol-3-yl)-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine

C18H21ClF2N8O2S — CID 169076007

IUPAC8-N-(4-chloro-1-methylpyrazol-3-yl)-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCn1cc(Cl)c(Nc2nc(C(F)F)cc3cnc(NC4CCN(S(C)(=O)=O)CC4)nc23)n1
InChIInChI=1S/C18H21ClF2N8O2S/c1-28-9-12(19)16(27-28)26-17-14-10(7-13(24-17)15(20)21)8-22-18(25-14)23-11-3-5-29(6-4-11)32(2,30)31/h7-9,11,15H,3-6H2,1-2H3,(H,22,23,25)(H,24,26,27)
InChIKeyFKBJNZVFLUJSNG-UHFFFAOYSA-N
MW486.94 g/mol
LogP2.93
Rot. Bonds6

About 8-N-(4-chloro-1-methylpyrazol-3-yl)-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine

8-N-(4-chloro-1-methylpyrazol-3-yl)-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 169076007) has the molecular formula C18H21ClF2N8O2S and a molecular weight of 486.94 g/mol. Its IUPAC name is 8-N-(4-chloro-1-methylpyrazol-3-yl)-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name8-N-(4-chloro-1-methylpyrazol-3-yl)-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID169076007
Molecular FormulaC18H21ClF2N8O2S
Molecular Weight486.94 g/mol
Exact Mass486.12
IUPAC Name8-N-(4-chloro-1-methylpyrazol-3-yl)-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCn1cc(Cl)c(Nc2nc(C(F)F)cc3cnc(NC4CCN(S(C)(=O)=O)CC4)nc23)n1
InChIInChI=1S/C18H21ClF2N8O2S/c1-28-9-12(19)16(27-28)26-17-14-10(7-13(24-17)15(20)21)8-22-18(25-14)23-11-3-5-29(6-4-11)32(2,30)31/h7-9,11,15H,3-6H2,1-2H3,(H,22,23,25)(H,24,26,27)
InChIKeyFKBJNZVFLUJSNG-UHFFFAOYSA-N
XLogP2.93
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-N-(4-chloro-1-methylpyrazol-3-yl)-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-(4-chloro-1-methylpyrazol-3-yl)-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 8-N-(4-chloro-1-methylpyrazol-3-yl)-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 169076007) is 8-N-(4-chloro-1-methylpyrazol-3-yl)-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 8-N-(4-chloro-1-methylpyrazol-3-yl)-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 8-N-(4-chloro-1-methylpyrazol-3-yl)-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine is Cn1cc(Cl)c(Nc2nc(C(F)F)cc3cnc(NC4CCN(S(C)(=O)=O)CC4)nc23)n1.
What is the InChIKey of 8-N-(4-chloro-1-methylpyrazol-3-yl)-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is FKBJNZVFLUJSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N8O2S/c1-28-9-12(19)16(27-28)26-17-14-10(7-13(24-17)15(20)21)8-22-18(25-14)23-11-3-5-29(6-4-11)32(2,30)31/h7-9,11,15H,3-6H2,1-2H3,(H,22,23,25)(H,24,26,27).
What are the key properties of 8-N-(4-chloro-1-methylpyrazol-3-yl)-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
8-N-(4-chloro-1-methylpyrazol-3-yl)-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 486.94 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(4-chloro-1-methylpyrazol-3-yl)-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 169076007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).