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

C19H25FN8 — CID 176723597

IUPAC2-[3-[(3-fluorocyclobutyl)methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(NCC2CC(F)C2)C1
InChIInChI=1S/C19H25FN8/c1-13-7-22-18(25-16-9-24-27(2)10-16)26-17(13)28-11-19(12-28,3-4-21)23-8-14-5-15(20)6-14/h7,9-10,14-15,23H,3,5-6,8,11-12H2,1-2H3,(H,22,25,26)
InChIKeyCJZQYZWFLPEXGO-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.07
Rot. Bonds7

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

2-[3-[(3-fluorocyclobutyl)methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723597) has the molecular formula C19H25FN8 and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[3-[(3-fluorocyclobutyl)methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(3-fluorocyclobutyl)methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID176723597
Molecular FormulaC19H25FN8
Molecular Weight384.46 g/mol
Exact Mass384.22
IUPAC Name2-[3-[(3-fluorocyclobutyl)methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(NCC2CC(F)C2)C1
InChIInChI=1S/C19H25FN8/c1-13-7-22-18(25-16-9-24-27(2)10-16)26-17(13)28-11-19(12-28,3-4-21)23-8-14-5-15(20)6-14/h7,9-10,14-15,23H,3,5-6,8,11-12H2,1-2H3,(H,22,25,26)
InChIKeyCJZQYZWFLPEXGO-UHFFFAOYSA-N
XLogP2.07
TPSA94.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US9932325, Example 5
CID 132244599
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
US11214565, Example D-29
CID 140943376
US11214565, Example D-30
CID 140943424
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
4-[(2S,4S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]butanenitrile
CID 71582892
3-[(2S,4S)-4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile
CID 71612054

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-fluorocyclobutyl)methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[(3-fluorocyclobutyl)methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723597) is 2-[3-[(3-fluorocyclobutyl)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-[(3-fluorocyclobutyl)methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[(3-fluorocyclobutyl)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)(NCC2CC(F)C2)C1.
What is the InChIKey of 2-[3-[(3-fluorocyclobutyl)methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is CJZQYZWFLPEXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN8/c1-13-7-22-18(25-16-9-24-27(2)10-16)26-17(13)28-11-19(12-28,3-4-21)23-8-14-5-15(20)6-14/h7,9-10,14-15,23H,3,5-6,8,11-12H2,1-2H3,(H,22,25,26).
What are the key properties of 2-[3-[(3-fluorocyclobutyl)methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-[(3-fluorocyclobutyl)methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 384.46 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-fluorocyclobutyl)methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).