2-[3-[(4aS)-6,6-dimethyl-1,3,4,4a,5,7-hexahydropyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C23H33N9 — CID 176723535

About 2-[3-[(4aS)-6,6-dimethyl-1,3,4,4a,5,7-hexahydropyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[(4aS)-6,6-dimethyl-1,3,4,4a,5,7-hexahydropyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723535) has the molecular formula C23H33N9 and a molecular weight of 435.58 g/mol. Its IUPAC name is 2-[3-[(4aS)-6,6-dimethyl-1,3,4,4a,5,7-hexahydropyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[(4aS)-6,6-dimethyl-1,3,4,4a,5,7-hexahydropyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 176723535
• Molecular Formula: C23H33N9
• Molecular Weight: 435.58 g/mol
• Exact Mass: 435.29
• IUPAC Name: 2-[3-[(4aS)-6,6-dimethyl-1,3,4,4a,5,7-hexahydropyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• SMILES: Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CC[C@@H]3CC(C)(C)CN3C2)C1
• InChI: InChI=1S/C23H33N9/c1-17-10-25-21(27-18-11-26-29(4)12-18)28-20(17)30-14-23(15-30,6-7-24)32-8-5-19-9-22(2,3)13-31(19)16-32/h10-12,19H,5-6,8-9,13-16H2,1-4H3,(H,25,27,28)/t19-/m1/s1
• InChIKey: XLLDTODDJYIKHM-LJQANCHMSA-N
• XLogP: 2.50
• TPSA: 89.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.58
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4aS)-6,6-dimethyl-1,3,4,4a,5,7-hexahydropyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-[(4aS)-6,6-dimethyl-1,3,4,4a,5,7-hexahydropyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723535) is 2-[3-[(4aS)-6,6-dimethyl-1,3,4,4a,5,7-hexahydropyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[(4aS)-6,6-dimethyl-1,3,4,4a,5,7-hexahydropyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[(4aS)-6,6-dimethyl-1,3,4,4a,5,7-hexahydropyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CC[C@@H]3CC(C)(C)CN3C2)C1.

What is the InChIKey of 2-[3-[(4aS)-6,6-dimethyl-1,3,4,4a,5,7-hexahydropyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The InChIKey is XLLDTODDJYIKHM-LJQANCHMSA-N. The full InChI is InChI=1S/C23H33N9/c1-17-10-25-21(27-18-11-26-29(4)12-18)28-20(17)30-14-23(15-30,6-7-24)32-8-5-19-9-22(2,3)13-31(19)16-32/h10-12,19H,5-6,8-9,13-16H2,1-4H3,(H,25,27,28)/t19-/m1/s1.

What are the key properties of 2-[3-[(4aS)-6,6-dimethyl-1,3,4,4a,5,7-hexahydropyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

2-[3-[(4aS)-6,6-dimethyl-1,3,4,4a,5,7-hexahydropyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 435.58 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4aS)-6,6-dimethyl-1,3,4,4a,5,7-hexahydropyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).