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

C21H28FN7S — CID 175664458

IUPAC2-[3-[4-(2-fluoroethyl)piperidin-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(CCF)CC4)C3)n2)sn1
InChIInChI=1S/C21H28FN7S/c1-15-12-24-20(25-18-11-16(2)27-30-18)26-19(15)28-13-21(14-28,6-8-23)29-9-4-17(3-7-22)5-10-29/h11-12,17H,3-7,9-10,13-14H2,1-2H3,(H,24,25,26)
InChIKeyMVPGOTDOJMHDQN-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.84
Rot. Bonds7

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

2-[3-[4-(2-fluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 175664458) has the molecular formula C21H28FN7S and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[3-[4-(2-fluoroethyl)piperidin-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-(2-fluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID175664458
Molecular FormulaC21H28FN7S
Molecular Weight429.57 g/mol
Exact Mass429.21
IUPAC Name2-[3-[4-(2-fluoroethyl)piperidin-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(CCF)CC4)C3)n2)sn1
InChIInChI=1S/C21H28FN7S/c1-15-12-24-20(25-18-11-16(2)27-30-18)26-19(15)28-13-21(14-28,6-8-23)29-9-4-17(3-7-22)5-10-29/h11-12,17H,3-7,9-10,13-14H2,1-2H3,(H,24,25,26)
InChIKeyMVPGOTDOJMHDQN-UHFFFAOYSA-N
XLogP3.84
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[4-(2-fluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-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-[4-(2-fluoroethyl)piperidin-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-(2-fluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 175664458) is 2-[3-[4-(2-fluoroethyl)piperidin-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-(2-fluoroethyl)piperidin-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-(2-fluoroethyl)piperidin-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(CCF)CC4)C3)n2)sn1.
What is the InChIKey of 2-[3-[4-(2-fluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is MVPGOTDOJMHDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN7S/c1-15-12-24-20(25-18-11-16(2)27-30-18)26-19(15)28-13-21(14-28,6-8-23)29-9-4-17(3-7-22)5-10-29/h11-12,17H,3-7,9-10,13-14H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[3-[4-(2-fluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-[4-(2-fluoroethyl)piperidin-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 429.57 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-fluoroethyl)piperidin-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 175664458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).