2-[3-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C20H28FN9 — CID 176723615

IUPAC2-[3-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(NC[C@H]2C[C@H](F)CN2C)C1
InChIInChI=1S/C20H28FN9/c1-14-7-23-19(26-16-8-25-29(3)11-16)27-18(14)30-12-20(13-30,4-5-22)24-9-17-6-15(21)10-28(17)2/h7-8,11,15,17,24H,4,6,9-10,12-13H2,1-3H3,(H,23,26,27)/t15-,17+/m0/s1
InChIKeyXQKXPPGMIVSCCD-DOTOQJQBSA-N
MW413.51 g/mol
LogP1.37
Rot. Bonds7

About 2-[3-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723615) has the molecular formula C20H28FN9 and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-[3-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID176723615
Molecular FormulaC20H28FN9
Molecular Weight413.51 g/mol
Exact Mass413.25
IUPAC Name2-[3-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(NC[C@H]2C[C@H](F)CN2C)C1
InChIInChI=1S/C20H28FN9/c1-14-7-23-19(26-16-8-25-29(3)11-16)27-18(14)30-12-20(13-30,4-5-22)24-9-17-6-15(21)10-28(17)2/h7-8,11,15,17,24H,4,6,9-10,12-13H2,1-3H3,(H,23,26,27)/t15-,17+/m0/s1
InChIKeyXQKXPPGMIVSCCD-DOTOQJQBSA-N
XLogP1.37
TPSA97.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723615) is 2-[3-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(NC[C@H]2C[C@H](F)CN2C)C1.
What is the InChIKey of 2-[3-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is XQKXPPGMIVSCCD-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H28FN9/c1-14-7-23-19(26-16-8-25-29(3)11-16)27-18(14)30-12-20(13-30,4-5-22)24-9-17-6-15(21)10-28(17)2/h7-8,11,15,17,24H,4,6,9-10,12-13H2,1-3H3,(H,23,26,27)/t15-,17+/m0/s1.
What are the key properties of 2-[3-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 413.51 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).