N-[6-(3-fluoro-4-methoxypiperidin-1-yl)pyridazin-4-yl]-5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine

C26H34FN7OS — CID 167269238

IUPACN-[6-(3-fluoro-4-methoxypiperidin-1-yl)pyridazin-4-yl]-5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine
SMILESCOC1CCN(c2cc(Nc3ncc4c(N5CC(CSC)C5)ccc(C(C)C)c4n3)cnn2)CC1F
InChIInChI=1S/C26H34FN7OS/c1-16(2)19-5-6-22(34-12-17(13-34)15-36-4)20-11-28-26(31-25(19)20)30-18-9-24(32-29-10-18)33-8-7-23(35-3)21(27)14-33/h5-6,9-11,16-17,21,23H,7-8,12-15H2,1-4H3,(H,28,30,31,32)
InChIKeyDKLNKYXPBWILSV-UHFFFAOYSA-N
MW511.67 g/mol
LogP4.65
Rot. Bonds8

About N-[6-(3-fluoro-4-methoxypiperidin-1-yl)pyridazin-4-yl]-5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine

N-[6-(3-fluoro-4-methoxypiperidin-1-yl)pyridazin-4-yl]-5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine (PubChem CID 167269238) has the molecular formula C26H34FN7OS and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[6-(3-fluoro-4-methoxypiperidin-1-yl)pyridazin-4-yl]-5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine.

Molecular Properties

Compound NameN-[6-(3-fluoro-4-methoxypiperidin-1-yl)pyridazin-4-yl]-5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine
PubChem CID167269238
Molecular FormulaC26H34FN7OS
Molecular Weight511.67 g/mol
Exact Mass511.25
IUPAC NameN-[6-(3-fluoro-4-methoxypiperidin-1-yl)pyridazin-4-yl]-5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine
SMILESCOC1CCN(c2cc(Nc3ncc4c(N5CC(CSC)C5)ccc(C(C)C)c4n3)cnn2)CC1F
InChIInChI=1S/C26H34FN7OS/c1-16(2)19-5-6-22(34-12-17(13-34)15-36-4)20-11-28-26(31-25(19)20)30-18-9-24(32-29-10-18)33-8-7-23(35-3)21(27)14-33/h5-6,9-11,16-17,21,23H,7-8,12-15H2,1-4H3,(H,28,30,31,32)
InChIKeyDKLNKYXPBWILSV-UHFFFAOYSA-N
XLogP4.65
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[6-(3-fluoro-4-methoxypiperidin-1-yl)pyridazin-4-yl]-5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine with MolForge

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Related Compounds

8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-N-[3-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine
CID 156549896
5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine
CID 167269235
4-methoxy-1-[4-[[8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
CID 156802262
N-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide
CID 170048998
N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine
CID 166546641
(3S,4S,5R)-5-fluoro-4-methoxy-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
CID 156549911
CID 156802196
CID 156802196
N-[2-[[2-[(3S,4R)-3-fluoro-4-(2-hydroxyethoxy)piperidin-1-yl]-4-pyridinyl]amino]-5-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-7-yl]prop-2-enamide
CID 166465767
(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol
CID 170162111
1-[(2R)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166465942
1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166465593
N-[4-[4-[3-(3-aminopyrrolidin-1-yl)propyl]piperidin-1-yl]-3-chlorophenyl]-7-methoxy-8-propan-2-ylquinazolin-2-amine
CID 22260190

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-fluoro-4-methoxypiperidin-1-yl)pyridazin-4-yl]-5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine?
The IUPAC name of N-[6-(3-fluoro-4-methoxypiperidin-1-yl)pyridazin-4-yl]-5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine (CID 167269238) is N-[6-(3-fluoro-4-methoxypiperidin-1-yl)pyridazin-4-yl]-5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine.
What is the SMILES notation for N-[6-(3-fluoro-4-methoxypiperidin-1-yl)pyridazin-4-yl]-5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine?
The canonical SMILES for N-[6-(3-fluoro-4-methoxypiperidin-1-yl)pyridazin-4-yl]-5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine is COC1CCN(c2cc(Nc3ncc4c(N5CC(CSC)C5)ccc(C(C)C)c4n3)cnn2)CC1F.
What is the InChIKey of N-[6-(3-fluoro-4-methoxypiperidin-1-yl)pyridazin-4-yl]-5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine?
The InChIKey is DKLNKYXPBWILSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN7OS/c1-16(2)19-5-6-22(34-12-17(13-34)15-36-4)20-11-28-26(31-25(19)20)30-18-9-24(32-29-10-18)33-8-7-23(35-3)21(27)14-33/h5-6,9-11,16-17,21,23H,7-8,12-15H2,1-4H3,(H,28,30,31,32).
What are the key properties of N-[6-(3-fluoro-4-methoxypiperidin-1-yl)pyridazin-4-yl]-5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine?
N-[6-(3-fluoro-4-methoxypiperidin-1-yl)pyridazin-4-yl]-5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine has a molecular weight of 511.67 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-fluoro-4-methoxypiperidin-1-yl)pyridazin-4-yl]-5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine is sourced from PubChem (CID 167269238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).