N-(1-cyclopropylsulfonylpiperidin-4-yl)-8-[3-(3-fluoroazetidin-1-yl)azetidin-1-yl]-6-methylpyrido[3,4-d]pyrimidin-2-amine

C22H30FN7O2S — CID 171362269

IUPACN-(1-cyclopropylsulfonylpiperidin-4-yl)-8-[3-(3-fluoroazetidin-1-yl)azetidin-1-yl]-6-methylpyrido[3,4-d]pyrimidin-2-amine
SMILESCc1cc2cnc(NC3CCN(S(=O)(=O)C4CC4)CC3)nc2c(N2CC(N3CC(F)C3)C2)n1
InChIInChI=1S/C22H30FN7O2S/c1-14-8-15-9-24-22(26-17-4-6-30(7-5-17)33(31,32)19-2-3-19)27-20(15)21(25-14)29-12-18(13-29)28-10-16(23)11-28/h8-9,16-19H,2-7,10-13H2,1H3,(H,24,26,27)
InChIKeyBYBKANFSSKDHSG-UHFFFAOYSA-N
MW475.59 g/mol
LogP1.54
Rot. Bonds6

About N-(1-cyclopropylsulfonylpiperidin-4-yl)-8-[3-(3-fluoroazetidin-1-yl)azetidin-1-yl]-6-methylpyrido[3,4-d]pyrimidin-2-amine

N-(1-cyclopropylsulfonylpiperidin-4-yl)-8-[3-(3-fluoroazetidin-1-yl)azetidin-1-yl]-6-methylpyrido[3,4-d]pyrimidin-2-amine (PubChem CID 171362269) has the molecular formula C22H30FN7O2S and a molecular weight of 475.59 g/mol. Its IUPAC name is N-(1-cyclopropylsulfonylpiperidin-4-yl)-8-[3-(3-fluoroazetidin-1-yl)azetidin-1-yl]-6-methylpyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-8-[3-(3-fluoroazetidin-1-yl)azetidin-1-yl]-6-methylpyrido[3,4-d]pyrimidin-2-amine
PubChem CID171362269
Molecular FormulaC22H30FN7O2S
Molecular Weight475.59 g/mol
Exact Mass475.22
IUPAC NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-8-[3-(3-fluoroazetidin-1-yl)azetidin-1-yl]-6-methylpyrido[3,4-d]pyrimidin-2-amine
SMILESCc1cc2cnc(NC3CCN(S(=O)(=O)C4CC4)CC3)nc2c(N2CC(N3CC(F)C3)C2)n1
InChIInChI=1S/C22H30FN7O2S/c1-14-8-15-9-24-22(26-17-4-6-30(7-5-17)33(31,32)19-2-3-19)27-20(15)21(25-14)29-12-18(13-29)28-10-16(23)11-28/h8-9,16-19H,2-7,10-13H2,1H3,(H,24,26,27)
InChIKeyBYBKANFSSKDHSG-UHFFFAOYSA-N
XLogP1.54
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
CID 170740332
2-[6-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]propan-2-ol
CID 164570350
2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 134257312
7'-cyclopentyl-2'-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 154684474
6-methyl-8-(4-methylpiperazin-1-yl)-N-[2-(1-methylsulfonylazetidin-3-yl)-1,3-dihydroisoindol-5-yl]pyrido[3,4-d]pyrimidin-2-amine
CID 174180876
8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 170686907
4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-5-fluoropyrimidin-2-amine
CID 164570396
8-(5,5-difluoro-2,8-diazaspiro[3.5]nonan-2-yl)-6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 170686778
8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine
CID 170740084
6-(difluoromethoxy)-2-[[1-(4-fluorocyclohexyl)sulfonylpiperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 167214413
N-(1-cyclopropylsulfonylpiperidin-4-yl)-1-propan-2-yl-4,5-dihydrotriazolo[4,5-h]quinazolin-8-amine
CID 167088730
8-(4-cyclopropylpiperazin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine
CID 170740243

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-8-[3-(3-fluoroazetidin-1-yl)azetidin-1-yl]-6-methylpyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-8-[3-(3-fluoroazetidin-1-yl)azetidin-1-yl]-6-methylpyrido[3,4-d]pyrimidin-2-amine (CID 171362269) is N-(1-cyclopropylsulfonylpiperidin-4-yl)-8-[3-(3-fluoroazetidin-1-yl)azetidin-1-yl]-6-methylpyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for N-(1-cyclopropylsulfonylpiperidin-4-yl)-8-[3-(3-fluoroazetidin-1-yl)azetidin-1-yl]-6-methylpyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for N-(1-cyclopropylsulfonylpiperidin-4-yl)-8-[3-(3-fluoroazetidin-1-yl)azetidin-1-yl]-6-methylpyrido[3,4-d]pyrimidin-2-amine is Cc1cc2cnc(NC3CCN(S(=O)(=O)C4CC4)CC3)nc2c(N2CC(N3CC(F)C3)C2)n1.
What is the InChIKey of N-(1-cyclopropylsulfonylpiperidin-4-yl)-8-[3-(3-fluoroazetidin-1-yl)azetidin-1-yl]-6-methylpyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is BYBKANFSSKDHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN7O2S/c1-14-8-15-9-24-22(26-17-4-6-30(7-5-17)33(31,32)19-2-3-19)27-20(15)21(25-14)29-12-18(13-29)28-10-16(23)11-28/h8-9,16-19H,2-7,10-13H2,1H3,(H,24,26,27).
What are the key properties of N-(1-cyclopropylsulfonylpiperidin-4-yl)-8-[3-(3-fluoroazetidin-1-yl)azetidin-1-yl]-6-methylpyrido[3,4-d]pyrimidin-2-amine?
N-(1-cyclopropylsulfonylpiperidin-4-yl)-8-[3-(3-fluoroazetidin-1-yl)azetidin-1-yl]-6-methylpyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 475.59 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylsulfonylpiperidin-4-yl)-8-[3-(3-fluoroazetidin-1-yl)azetidin-1-yl]-6-methylpyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 171362269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).