N-[4-(2-amino-8-methylpyrido[3,2-d]pyrimidin-6-yl)-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide

C17H15F4N5O2S — CID 167133046

IUPACN-[4-(2-amino-8-methylpyrido[3,2-d]pyrimidin-6-yl)-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCc1cc(-c2ccc(NS(=O)(=O)CCC(F)(F)F)c(F)c2)nc2cnc(N)nc12
InChIInChI=1S/C17H15F4N5O2S/c1-9-6-13(24-14-8-23-16(22)25-15(9)14)10-2-3-12(11(18)7-10)26-29(27,28)5-4-17(19,20)21/h2-3,6-8,26H,4-5H2,1H3,(H2,22,23,25)
InChIKeyMBPUHIXLJHKPMC-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.42
Rot. Bonds5

About N-[4-(2-amino-8-methylpyrido[3,2-d]pyrimidin-6-yl)-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide

N-[4-(2-amino-8-methylpyrido[3,2-d]pyrimidin-6-yl)-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 167133046) has the molecular formula C17H15F4N5O2S and a molecular weight of 429.40 g/mol. Its IUPAC name is N-[4-(2-amino-8-methylpyrido[3,2-d]pyrimidin-6-yl)-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-amino-8-methylpyrido[3,2-d]pyrimidin-6-yl)-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
PubChem CID167133046
Molecular FormulaC17H15F4N5O2S
Molecular Weight429.40 g/mol
Exact Mass429.09
IUPAC NameN-[4-(2-amino-8-methylpyrido[3,2-d]pyrimidin-6-yl)-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCc1cc(-c2ccc(NS(=O)(=O)CCC(F)(F)F)c(F)c2)nc2cnc(N)nc12
InChIInChI=1S/C17H15F4N5O2S/c1-9-6-13(24-14-8-23-16(22)25-15(9)14)10-2-3-12(11(18)7-10)26-29(27,28)5-4-17(19,20)21/h2-3,6-8,26H,4-5H2,1H3,(H2,22,23,25)
InChIKeyMBPUHIXLJHKPMC-UHFFFAOYSA-N
XLogP3.42
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-8-methylpyrido[3,2-d]pyrimidin-6-yl)-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?
The IUPAC name of N-[4-(2-amino-8-methylpyrido[3,2-d]pyrimidin-6-yl)-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 167133046) is N-[4-(2-amino-8-methylpyrido[3,2-d]pyrimidin-6-yl)-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide.
What is the SMILES notation for N-[4-(2-amino-8-methylpyrido[3,2-d]pyrimidin-6-yl)-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?
The canonical SMILES for N-[4-(2-amino-8-methylpyrido[3,2-d]pyrimidin-6-yl)-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide is Cc1cc(-c2ccc(NS(=O)(=O)CCC(F)(F)F)c(F)c2)nc2cnc(N)nc12.
What is the InChIKey of N-[4-(2-amino-8-methylpyrido[3,2-d]pyrimidin-6-yl)-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?
The InChIKey is MBPUHIXLJHKPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N5O2S/c1-9-6-13(24-14-8-23-16(22)25-15(9)14)10-2-3-12(11(18)7-10)26-29(27,28)5-4-17(19,20)21/h2-3,6-8,26H,4-5H2,1H3,(H2,22,23,25).
What are the key properties of N-[4-(2-amino-8-methylpyrido[3,2-d]pyrimidin-6-yl)-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?
N-[4-(2-amino-8-methylpyrido[3,2-d]pyrimidin-6-yl)-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 429.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-8-methylpyrido[3,2-d]pyrimidin-6-yl)-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 167133046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).