3-[2-[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethyl]-4-fluorobenzonitrile

C20H19ClFN5S — CID 69489694

IUPAC3-[2-[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CCN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1
InChIInChI=1S/C20H19ClFN5S/c21-18-10-16-19(24-12-25-20(16)28-18)26-15-4-7-27(8-5-15)6-3-14-9-13(11-23)1-2-17(14)22/h1-2,9-10,12,15H,3-8H2,(H,24,25,26)
InChIKeyNKMVABOJPJAEKC-UHFFFAOYSA-N
MW415.93 g/mol
LogP4.47
Rot. Bonds5

About 3-[2-[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethyl]-4-fluorobenzonitrile

3-[2-[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethyl]-4-fluorobenzonitrile (PubChem CID 69489694) has the molecular formula C20H19ClFN5S and a molecular weight of 415.93 g/mol. Its IUPAC name is 3-[2-[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethyl]-4-fluorobenzonitrile
PubChem CID69489694
Molecular FormulaC20H19ClFN5S
Molecular Weight415.93 g/mol
Exact Mass415.10
IUPAC Name3-[2-[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CCN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1
InChIInChI=1S/C20H19ClFN5S/c21-18-10-16-19(24-12-25-20(16)28-18)26-15-4-7-27(8-5-15)6-3-14-9-13(11-23)1-2-17(14)22/h1-2,9-10,12,15H,3-8H2,(H,24,25,26)
InChIKeyNKMVABOJPJAEKC-UHFFFAOYSA-N
XLogP4.47
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[2-[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethyl]-4-fluorobenzonitrile (CID 69489694) is 3-[2-[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[2-[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[2-[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CCN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1.
What is the InChIKey of 3-[2-[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethyl]-4-fluorobenzonitrile?
The InChIKey is NKMVABOJPJAEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5S/c21-18-10-16-19(24-12-25-20(16)28-18)26-15-4-7-27(8-5-15)6-3-14-9-13(11-23)1-2-17(14)22/h1-2,9-10,12,15H,3-8H2,(H,24,25,26).
What are the key properties of 3-[2-[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethyl]-4-fluorobenzonitrile?
3-[2-[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethyl]-4-fluorobenzonitrile has a molecular weight of 415.93 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 69489694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).