2-[4-amino-6-[(4-fluoropiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile

C19H18FN5S — CID 45278699

IUPAC2-[4-amino-6-[(4-fluoropiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1ccccc1-c1nc(N)c2cc(CN3CCC(F)CC3)sc2n1
InChIInChI=1S/C19H18FN5S/c20-13-5-7-25(8-6-13)11-14-9-16-17(22)23-18(24-19(16)26-14)15-4-2-1-3-12(15)10-21/h1-4,9,13H,5-8,11H2,(H2,22,23,24)
InChIKeyPSCRTJGQNSAVHU-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.75
Rot. Bonds3

About 2-[4-amino-6-[(4-fluoropiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile

2-[4-amino-6-[(4-fluoropiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 45278699) has the molecular formula C19H18FN5S and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[4-amino-6-[(4-fluoropiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-amino-6-[(4-fluoropiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID45278699
Molecular FormulaC19H18FN5S
Molecular Weight367.45 g/mol
Exact Mass367.13
IUPAC Name2-[4-amino-6-[(4-fluoropiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1ccccc1-c1nc(N)c2cc(CN3CCC(F)CC3)sc2n1
InChIInChI=1S/C19H18FN5S/c20-13-5-7-25(8-6-13)11-14-9-16-17(22)23-18(24-19(16)26-14)15-4-2-1-3-12(15)10-21/h1-4,9,13H,5-8,11H2,(H2,22,23,24)
InChIKeyPSCRTJGQNSAVHU-UHFFFAOYSA-N
XLogP3.75
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-[(4-fluoropiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 2-[4-amino-6-[(4-fluoropiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (CID 45278699) is 2-[4-amino-6-[(4-fluoropiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 2-[4-amino-6-[(4-fluoropiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 2-[4-amino-6-[(4-fluoropiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is N#Cc1ccccc1-c1nc(N)c2cc(CN3CCC(F)CC3)sc2n1.
What is the InChIKey of 2-[4-amino-6-[(4-fluoropiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is PSCRTJGQNSAVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5S/c20-13-5-7-25(8-6-13)11-14-9-16-17(22)23-18(24-19(16)26-14)15-4-2-1-3-12(15)10-21/h1-4,9,13H,5-8,11H2,(H2,22,23,24).
What are the key properties of 2-[4-amino-6-[(4-fluoropiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
2-[4-amino-6-[(4-fluoropiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 367.45 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-[(4-fluoropiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 45278699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).