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

C19H26FN9 — CID 176723635

IUPAC2-[3-[[(2S,4R)-4-fluoropyrrolidin-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)CN2)C1
InChIInChI=1S/C19H26FN9/c1-13-6-23-18(26-16-9-25-28(2)10-16)27-17(13)29-11-19(12-29,3-4-21)24-8-15-5-14(20)7-22-15/h6,9-10,14-15,22,24H,3,5,7-8,11-12H2,1-2H3,(H,23,26,27)/t14-,15+/m1/s1
InChIKeyGYAYAEGAIVPTFO-CABCVRRESA-N
MW399.48 g/mol
LogP1.02
Rot. Bonds7

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

2-[3-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723635) has the molecular formula C19H26FN9 and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[3-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID176723635
Molecular FormulaC19H26FN9
Molecular Weight399.48 g/mol
Exact Mass399.23
IUPAC Name2-[3-[[(2S,4R)-4-fluoropyrrolidin-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)CN2)C1
InChIInChI=1S/C19H26FN9/c1-13-6-23-18(26-16-9-25-28(2)10-16)27-17(13)29-11-19(12-29,3-4-21)24-8-15-5-14(20)7-22-15/h6,9-10,14-15,22,24H,3,5,7-8,11-12H2,1-2H3,(H,23,26,27)/t14-,15+/m1/s1
InChIKeyGYAYAEGAIVPTFO-CABCVRRESA-N
XLogP1.02
TPSA106.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S,4R)-4-fluoropyrrolidin-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-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723635) is 2-[3-[[(2S,4R)-4-fluoropyrrolidin-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-[[(2S,4R)-4-fluoropyrrolidin-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-[[(2S,4R)-4-fluoropyrrolidin-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)CN2)C1.
What is the InChIKey of 2-[3-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is GYAYAEGAIVPTFO-CABCVRRESA-N. The full InChI is InChI=1S/C19H26FN9/c1-13-6-23-18(26-16-9-25-28(2)10-16)27-17(13)29-11-19(12-29,3-4-21)24-8-15-5-14(20)7-22-15/h6,9-10,14-15,22,24H,3,5,7-8,11-12H2,1-2H3,(H,23,26,27)/t14-,15+/m1/s1.
What are the key properties of 2-[3-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 399.48 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).