2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]azetidin-3-yl]acetonitrile

C19H22F3N7S — CID 176723497

IUPAC2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCC(C(F)(F)F)C4)C3)n2)sn1
InChIInChI=1S/C19H22F3N7S/c1-12-8-24-17(25-15-7-13(2)27-30-15)26-16(12)28-10-18(11-28,4-5-23)29-6-3-14(9-29)19(20,21)22/h7-8,14H,3-4,6,9-11H2,1-2H3,(H,24,25,26)
InChIKeyHAPPTPUDXMPRNE-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.65
Rot. Bonds5

About 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]azetidin-3-yl]acetonitrile

2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723497) has the molecular formula C19H22F3N7S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID176723497
Molecular FormulaC19H22F3N7S
Molecular Weight437.50 g/mol
Exact Mass437.16
IUPAC Name2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCC(C(F)(F)F)C4)C3)n2)sn1
InChIInChI=1S/C19H22F3N7S/c1-12-8-24-17(25-15-7-13(2)27-30-15)26-16(12)28-10-18(11-28,4-5-23)29-6-3-14(9-29)19(20,21)22/h7-8,14H,3-4,6,9-11H2,1-2H3,(H,24,25,26)
InChIKeyHAPPTPUDXMPRNE-UHFFFAOYSA-N
XLogP3.65
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

JAK Inhibitor 31
CID 166462621
N-[4-(3-cyclopropylazetidin-1-yl)-5-methylpyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
CID 172446055
2-[1-[5-Methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 172460291
3-[1-[5-Methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]propanenitrile
CID 172462912
2-[1-[5-Methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetonitrile
CID 172466038
2-[1-[5-Methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-pyrrolidin-1-ylazetidin-3-yl]acetonitrile
CID 172467270
2-[3-[5-Methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetonitrile
CID 172439270
2-[4-[5-Methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetonitrile
CID 172441284
3-[3-[5-Methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 172442480
2-[(2S)-2-methyl-4-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetonitrile
CID 172449437
2-[1-[5-Methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]piperidin-4-yl]acetonitrile
CID 172465277
2-[2-Methyl-4-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetonitrile
CID 172468144

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]azetidin-3-yl]acetonitrile (CID 176723497) is 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]azetidin-3-yl]acetonitrile is Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCC(C(F)(F)F)C4)C3)n2)sn1.
What is the InChIKey of 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is HAPPTPUDXMPRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7S/c1-12-8-24-17(25-15-7-13(2)27-30-15)26-16(12)28-10-18(11-28,4-5-23)29-6-3-14(9-29)19(20,21)22/h7-8,14H,3-4,6,9-11H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 437.50 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).