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

C19H24FN7S — CID 175664461

IUPAC2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCC(F)CC4)C3)n2)sn1
InChIInChI=1S/C19H24FN7S/c1-13-10-22-18(23-16-9-14(2)25-28-16)24-17(13)26-11-19(12-26,5-6-21)27-7-3-15(20)4-8-27/h9-10,15H,3-5,7-8,11-12H2,1-2H3,(H,22,23,24)
InChIKeyHGXRKMWCDIJJKP-UHFFFAOYSA-N
MW401.52 g/mol
LogP3.20
Rot. Bonds5

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

2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 175664461) has the molecular formula C19H24FN7S and a molecular weight of 401.52 g/mol. Its IUPAC name is 2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID175664461
Molecular FormulaC19H24FN7S
Molecular Weight401.52 g/mol
Exact Mass401.18
IUPAC Name2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCC(F)CC4)C3)n2)sn1
InChIInChI=1S/C19H24FN7S/c1-13-10-22-18(23-16-9-14(2)25-28-16)24-17(13)26-11-19(12-26,5-6-21)27-7-3-15(20)4-8-27/h9-10,15H,3-5,7-8,11-12H2,1-2H3,(H,22,23,24)
InChIKeyHGXRKMWCDIJJKP-UHFFFAOYSA-N
XLogP3.20
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 175664461) is 2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCC(F)CC4)C3)n2)sn1.
What is the InChIKey of 2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is HGXRKMWCDIJJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN7S/c1-13-10-22-18(23-16-9-14(2)25-28-16)24-17(13)26-11-19(12-26,5-6-21)27-7-3-15(20)4-8-27/h9-10,15H,3-5,7-8,11-12H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 401.52 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoropiperidin-1-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 175664461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).