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

C19H25F2N9 — CID 176723539

IUPAC2-[3-[[(2R)-4,4-difluoropyrrolidin-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]2CC(F)(F)CN2)C1
InChIInChI=1S/C19H25F2N9/c1-13-6-23-17(27-15-8-26-29(2)9-15)28-16(13)30-11-18(12-30,3-4-22)25-7-14-5-19(20,21)10-24-14/h6,8-9,14,24-25H,3,5,7,10-12H2,1-2H3,(H,23,27,28)/t14-/m1/s1
InChIKeyOHQWWEYDYUTICE-CQSZACIVSA-N
MW417.47 g/mol
LogP1.32
Rot. Bonds7

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

2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723539) has the molecular formula C19H25F2N9 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[3-[[(2R)-4,4-difluoropyrrolidin-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)-4,4-difluoropyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID176723539
Molecular FormulaC19H25F2N9
Molecular Weight417.47 g/mol
Exact Mass417.22
IUPAC Name2-[3-[[(2R)-4,4-difluoropyrrolidin-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]2CC(F)(F)CN2)C1
InChIInChI=1S/C19H25F2N9/c1-13-6-23-17(27-15-8-26-29(2)9-15)28-16(13)30-11-18(12-30,3-4-22)25-7-14-5-19(20,21)10-24-14/h6,8-9,14,24-25H,3,5,7,10-12H2,1-2H3,(H,23,27,28)/t14-/m1/s1
InChIKeyOHQWWEYDYUTICE-CQSZACIVSA-N
XLogP1.32
TPSA106.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[3-[[(2R)-4,4-difluoropyrrolidin-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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Related Compounds

US9932325, Example 26
CID 132244617
US9932325, Example 35A
CID 132244620
2-[1-[5-Methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
CID 166462615
2-[3-(2,2-Difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 175664508
4-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 175664509
1-[3-Methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 67988929
1-[5-Methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 69084674
N2-(1-isopropyl-1H-pyrazol-4-yl)-N4-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281440
4-[(2S,4S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]butanenitrile
CID 71582892
5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
CID 71611627
5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
CID 71611632
3-[(2S,4S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile
CID 71611920

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R)-4,4-difluoropyrrolidin-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)-4,4-difluoropyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723539) is 2-[3-[[(2R)-4,4-difluoropyrrolidin-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)-4,4-difluoropyrrolidin-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)-4,4-difluoropyrrolidin-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]2CC(F)(F)CN2)C1.
What is the InChIKey of 2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is OHQWWEYDYUTICE-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25F2N9/c1-13-6-23-17(27-15-8-26-29(2)9-15)28-16(13)30-11-18(12-30,3-4-22)25-7-14-5-19(20,21)10-24-14/h6,8-9,14,24-25H,3,5,7,10-12H2,1-2H3,(H,23,27,28)/t14-/m1/s1.
What are the key properties of 2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 417.47 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).