N-[2-[1-(2-aminoethyl)-3-chloropyrazol-4-yl]pyrimidin-4-yl]-8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine

C26H31ClN8OS — CID 174251009

About N-[2-[1-(2-aminoethyl)-3-chloropyrazol-4-yl]pyrimidin-4-yl]-8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine

N-[2-[1-(2-aminoethyl)-3-chloropyrazol-4-yl]pyrimidin-4-yl]-8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (PubChem CID 174251009) has the molecular formula C26H31ClN8OS and a molecular weight of 539.11 g/mol. Its IUPAC name is N-[2-[1-(2-aminoethyl)-3-chloropyrazol-4-yl]pyrimidin-4-yl]-8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine.

Molecular Properties

• Compound Name: N-[2-[1-(2-aminoethyl)-3-chloropyrazol-4-yl]pyrimidin-4-yl]-8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
• PubChem CID: 174251009
• Molecular Formula: C26H31ClN8OS
• Molecular Weight: 539.11 g/mol
• Exact Mass: 538.20
• IUPAC Name: N-[2-[1-(2-aminoethyl)-3-chloropyrazol-4-yl]pyrimidin-4-yl]-8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
• SMILES: CC(C)c1ccc(N2CC(CS(C)=O)C2)c2cnc(Nc3ccnc(-c4cn(CCN)nc4Cl)n3)cc12
• InChI: InChI=1S/C26H31ClN8OS/c1-16(2)18-4-5-22(34-12-17(13-34)15-37(3)36)20-11-30-24(10-19(18)20)31-23-6-8-29-26(32-23)21-14-35(9-7-28)33-25(21)27/h4-6,8,10-11,14,16-17H,7,9,12-13,15,28H2,1-3H3,(H,29,30,31,32)
• InChIKey: YHSFXUYIAGTQNO-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 114.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.11
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-[1-(2-aminoethyl)-3-chloropyrazol-4-yl]pyrimidin-4-yl]-8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (CID 174251009) is N-[2-[1-(2-aminoethyl)-3-chloropyrazol-4-yl]pyrimidin-4-yl]-8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine.

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

The canonical SMILES for N-[2-[1-(2-aminoethyl)-3-chloropyrazol-4-yl]pyrimidin-4-yl]-8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is CC(C)c1ccc(N2CC(CS(C)=O)C2)c2cnc(Nc3ccnc(-c4cn(CCN)nc4Cl)n3)cc12.

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

The InChIKey is YHSFXUYIAGTQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN8OS/c1-16(2)18-4-5-22(34-12-17(13-34)15-37(3)36)20-11-30-24(10-19(18)20)31-23-6-8-29-26(32-23)21-14-35(9-7-28)33-25(21)27/h4-6,8,10-11,14,16-17H,7,9,12-13,15,28H2,1-3H3,(H,29,30,31,32).

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

N-[2-[1-(2-aminoethyl)-3-chloropyrazol-4-yl]pyrimidin-4-yl]-8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine has a molecular weight of 539.11 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(2-aminoethyl)-3-chloropyrazol-4-yl]pyrimidin-4-yl]-8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is sourced from PubChem (CID 174251009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).