N-[2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-8-[3-(ethylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine

C27H34F2N6S — CID 156802306

About N-[2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-8-[3-(ethylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine

N-[2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-8-[3-(ethylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (PubChem CID 156802306) has the molecular formula C27H34F2N6S and a molecular weight of 512.67 g/mol. Its IUPAC name is N-[2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-8-[3-(ethylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine.

Molecular Properties

• Compound Name: N-[2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-8-[3-(ethylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
• PubChem CID: 156802306
• Molecular Formula: C27H34F2N6S
• Molecular Weight: 512.67 g/mol
• Exact Mass: 512.25
• IUPAC Name: N-[2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-8-[3-(ethylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
• SMILES: CCSCC1CN(c2ccc(C(C)C)c3cc(Nc4ccnc(N5CCCC(F)(F)C5)n4)ncc23)C1
• InChI: InChI=1S/C27H34F2N6S/c1-4-36-16-19-14-35(15-19)23-7-6-20(18(2)3)21-12-25(31-13-22(21)23)32-24-8-10-30-26(33-24)34-11-5-9-27(28,29)17-34/h6-8,10,12-13,18-19H,4-5,9,11,14-17H2,1-3H3,(H,30,31,32,33)
• InChIKey: YNXWLTFHTJPCQP-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 57.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.67
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-8-[3-(ethylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?

The IUPAC name of N-[2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-8-[3-(ethylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (CID 156802306) is N-[2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-8-[3-(ethylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine.

What is the SMILES notation for N-[2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-8-[3-(ethylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?

The canonical SMILES for N-[2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-8-[3-(ethylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is CCSCC1CN(c2ccc(C(C)C)c3cc(Nc4ccnc(N5CCCC(F)(F)C5)n4)ncc23)C1.

What is the InChIKey of N-[2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-8-[3-(ethylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?

The InChIKey is YNXWLTFHTJPCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6S/c1-4-36-16-19-14-35(15-19)23-7-6-20(18(2)3)21-12-25(31-13-22(21)23)32-24-8-10-30-26(33-24)34-11-5-9-27(28,29)17-34/h6-8,10,12-13,18-19H,4-5,9,11,14-17H2,1-3H3,(H,30,31,32,33).

What are the key properties of N-[2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-8-[3-(ethylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?

N-[2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-8-[3-(ethylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine has a molecular weight of 512.67 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-8-[3-(ethylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is sourced from PubChem (CID 156802306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).