3-[4-[4-[[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile

C27H30ClN9O2S — CID 174252348

About 3-[4-[4-[[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile

3-[4-[4-[[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile (PubChem CID 174252348) has the molecular formula C27H30ClN9O2S and a molecular weight of 580.12 g/mol. Its IUPAC name is 3-[4-[4-[[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile
• PubChem CID: 174252348
• Molecular Formula: C27H30ClN9O2S
• Molecular Weight: 580.12 g/mol
• Exact Mass: 579.19
• IUPAC Name: 3-[4-[4-[[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile
• SMILES: CC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2N)c2cnc(Nc3ccnc(-c4cn(CCC#N)nc4Cl)n3)cc12
• InChI: InChI=1S/C27H30ClN9O2S/c1-16(2)18-5-6-22(37-13-17(26(37)30)15-40(3,38)39)20-12-32-24(11-19(18)20)33-23-7-9-31-27(34-23)21-14-36(10-4-8-29)35-25(21)28/h5-7,9,11-12,14,16-17,26H,4,10,13,15,30H2,1-3H3,(H,31,32,33,34)/t17-,26+/m1/s1
• InChIKey: BQMGADADSITZLS-QUGAMOGWSA-N
• XLogP: 4.09
• TPSA: 155.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.12
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile?

The IUPAC name of 3-[4-[4-[[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile (CID 174252348) is 3-[4-[4-[[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile.

What is the SMILES notation for 3-[4-[4-[[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile?

The canonical SMILES for 3-[4-[4-[[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile is CC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2N)c2cnc(Nc3ccnc(-c4cn(CCC#N)nc4Cl)n3)cc12.

What is the InChIKey of 3-[4-[4-[[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile?

The InChIKey is BQMGADADSITZLS-QUGAMOGWSA-N. The full InChI is InChI=1S/C27H30ClN9O2S/c1-16(2)18-5-6-22(37-13-17(26(37)30)15-40(3,38)39)20-12-32-24(11-19(18)20)33-23-7-9-31-27(34-23)21-14-36(10-4-8-29)35-25(21)28/h5-7,9,11-12,14,16-17,26H,4,10,13,15,30H2,1-3H3,(H,31,32,33,34)/t17-,26+/m1/s1.

What are the key properties of 3-[4-[4-[[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile?

3-[4-[4-[[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile has a molecular weight of 580.12 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile is sourced from PubChem (CID 174252348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).