1-[[4-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile

C29H32N8OS — CID 174250410

About 1-[[4-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile

1-[[4-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile (PubChem CID 174250410) has the molecular formula C29H32N8OS and a molecular weight of 540.70 g/mol. Its IUPAC name is 1-[[4-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[4-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile
• PubChem CID: 174250410
• Molecular Formula: C29H32N8OS
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.24
• IUPAC Name: 1-[[4-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile
• SMILES: CC(C)c1ccc(N2CC(CS(C)=O)C2)c2cnc(Nc3ccnc(-c4cnn(CC5(C#N)CC5)c4)n3)cc12
• InChI: InChI=1S/C29H32N8OS/c1-19(2)22-4-5-25(36-13-20(14-36)16-39(3)38)24-12-32-27(10-23(22)24)34-26-6-9-31-28(35-26)21-11-33-37(15-21)18-29(17-30)7-8-29/h4-6,9-12,15,19-20H,7-8,13-14,16,18H2,1-3H3,(H,31,32,34,35)
• InChIKey: RNDKNZQPDGQSOZ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 112.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[4-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile (CID 174250410) is 1-[[4-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[4-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[4-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile is CC(C)c1ccc(N2CC(CS(C)=O)C2)c2cnc(Nc3ccnc(-c4cnn(CC5(C#N)CC5)c4)n3)cc12.

What is the InChIKey of 1-[[4-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile?

The InChIKey is RNDKNZQPDGQSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8OS/c1-19(2)22-4-5-25(36-13-20(14-36)16-39(3)38)24-12-32-27(10-23(22)24)34-26-6-9-31-28(35-26)21-11-33-37(15-21)18-29(17-30)7-8-29/h4-6,9-12,15,19-20H,7-8,13-14,16,18H2,1-3H3,(H,31,32,34,35).

What are the key properties of 1-[[4-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile?

1-[[4-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile has a molecular weight of 540.70 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 174250410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).