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

C19H17ClFN5S — CID 11647029

IUPAC3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1
InChIInChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-13-7-12(9-22)1-2-16(13)21/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)
InChIKeyYYWUHAUEVNAXMN-UHFFFAOYSA-N
MW401.90 g/mol
LogP4.43
Rot. Bonds4

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

3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 11647029) has the molecular formula C19H17ClFN5S and a molecular weight of 401.90 g/mol. Its IUPAC name is 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID11647029
Molecular FormulaC19H17ClFN5S
Molecular Weight401.90 g/mol
Exact Mass401.09
IUPAC Name3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1
InChIInChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-13-7-12(9-22)1-2-16(13)21/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)
InChIKeyYYWUHAUEVNAXMN-UHFFFAOYSA-N
XLogP4.43
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-4-fluorobenzonitrile (CID 11647029) is 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1.
What is the InChIKey of 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is YYWUHAUEVNAXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-13-7-12(9-22)1-2-16(13)21/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25).
What are the key properties of 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-4-fluorobenzonitrile?
3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 401.90 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 11647029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).