N-[(1R)-1-(3-cyclopropylsulfonyl-2-fluorophenyl)ethyl]-6-(2,2-difluoroethyl)-2-methyl-7-methylidenepyrido[4,3-d]pyrimidin-4-amine

C22H23F3N4O2S — CID 171586331

IUPACN-[(1R)-1-(3-cyclopropylsulfonyl-2-fluorophenyl)ethyl]-6-(2,2-difluoroethyl)-2-methyl-7-methylidenepyrido[4,3-d]pyrimidin-4-amine
SMILESC=C1C=c2nc(C)nc(N[C@H](C)c3cccc(S(=O)(=O)C4CC4)c3F)c2=CN1CC(F)F
InChIInChI=1S/C22H23F3N4O2S/c1-12-9-18-17(10-29(12)11-20(23)24)22(28-14(3)27-18)26-13(2)16-5-4-6-19(21(16)25)32(30,31)15-7-8-15/h4-6,9-10,13,15,20H,1,7-8,11H2,2-3H3,(H,26,27,28)/t13-/m1/s1
InChIKeyVBYAHEDLKQAWTB-CYBMUJFWSA-N
MW464.51 g/mol
LogP2.65
Rot. Bonds7

About N-[(1R)-1-(3-cyclopropylsulfonyl-2-fluorophenyl)ethyl]-6-(2,2-difluoroethyl)-2-methyl-7-methylidenepyrido[4,3-d]pyrimidin-4-amine

N-[(1R)-1-(3-cyclopropylsulfonyl-2-fluorophenyl)ethyl]-6-(2,2-difluoroethyl)-2-methyl-7-methylidenepyrido[4,3-d]pyrimidin-4-amine (PubChem CID 171586331) has the molecular formula C22H23F3N4O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is N-[(1R)-1-(3-cyclopropylsulfonyl-2-fluorophenyl)ethyl]-6-(2,2-difluoroethyl)-2-methyl-7-methylidenepyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-cyclopropylsulfonyl-2-fluorophenyl)ethyl]-6-(2,2-difluoroethyl)-2-methyl-7-methylidenepyrido[4,3-d]pyrimidin-4-amine
PubChem CID171586331
Molecular FormulaC22H23F3N4O2S
Molecular Weight464.51 g/mol
Exact Mass464.15
IUPAC NameN-[(1R)-1-(3-cyclopropylsulfonyl-2-fluorophenyl)ethyl]-6-(2,2-difluoroethyl)-2-methyl-7-methylidenepyrido[4,3-d]pyrimidin-4-amine
SMILESC=C1C=c2nc(C)nc(N[C@H](C)c3cccc(S(=O)(=O)C4CC4)c3F)c2=CN1CC(F)F
InChIInChI=1S/C22H23F3N4O2S/c1-12-9-18-17(10-29(12)11-20(23)24)22(28-14(3)27-18)26-13(2)16-5-4-6-19(21(16)25)32(30,31)15-7-8-15/h4-6,9-10,13,15,20H,1,7-8,11H2,2-3H3,(H,26,27,28)/t13-/m1/s1
InChIKeyVBYAHEDLKQAWTB-CYBMUJFWSA-N
XLogP2.65
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-cyclopropylsulfonyl-2-fluorophenyl)ethyl]-6-(2,2-difluoroethyl)-2-methyl-7-methylidenepyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-(3-cyclopropylsulfonyl-2-fluorophenyl)ethyl]-6-(2,2-difluoroethyl)-2-methyl-7-methylidenepyrido[4,3-d]pyrimidin-4-amine (CID 171586331) is N-[(1R)-1-(3-cyclopropylsulfonyl-2-fluorophenyl)ethyl]-6-(2,2-difluoroethyl)-2-methyl-7-methylidenepyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-(3-cyclopropylsulfonyl-2-fluorophenyl)ethyl]-6-(2,2-difluoroethyl)-2-methyl-7-methylidenepyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-(3-cyclopropylsulfonyl-2-fluorophenyl)ethyl]-6-(2,2-difluoroethyl)-2-methyl-7-methylidenepyrido[4,3-d]pyrimidin-4-amine is C=C1C=c2nc(C)nc(N[C@H](C)c3cccc(S(=O)(=O)C4CC4)c3F)c2=CN1CC(F)F.
What is the InChIKey of N-[(1R)-1-(3-cyclopropylsulfonyl-2-fluorophenyl)ethyl]-6-(2,2-difluoroethyl)-2-methyl-7-methylidenepyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is VBYAHEDLKQAWTB-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23F3N4O2S/c1-12-9-18-17(10-29(12)11-20(23)24)22(28-14(3)27-18)26-13(2)16-5-4-6-19(21(16)25)32(30,31)15-7-8-15/h4-6,9-10,13,15,20H,1,7-8,11H2,2-3H3,(H,26,27,28)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(3-cyclopropylsulfonyl-2-fluorophenyl)ethyl]-6-(2,2-difluoroethyl)-2-methyl-7-methylidenepyrido[4,3-d]pyrimidin-4-amine?
N-[(1R)-1-(3-cyclopropylsulfonyl-2-fluorophenyl)ethyl]-6-(2,2-difluoroethyl)-2-methyl-7-methylidenepyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 464.51 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-cyclopropylsulfonyl-2-fluorophenyl)ethyl]-6-(2,2-difluoroethyl)-2-methyl-7-methylidenepyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 171586331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).