2-(fluoromethyl)-4-[4-(1,2,4-thiadiazol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile

C17H14FN7S — CID 122500489

IUPAC2-(fluoromethyl)-4-[4-(1,2,4-thiadiazol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1ccc(N2CCc3c(ncnc3Nc3ncns3)C2)cc1CF
InChIInChI=1S/C17H14FN7S/c18-6-12-5-13(2-1-11(12)7-19)25-4-3-14-15(8-25)20-9-21-16(14)24-17-22-10-23-26-17/h1-2,5,9-10H,3-4,6,8H2,(H,20,21,22,23,24)
InChIKeyAHPUYPQRWNUGAI-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.98
Rot. Bonds4

About 2-(fluoromethyl)-4-[4-(1,2,4-thiadiazol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile

2-(fluoromethyl)-4-[4-(1,2,4-thiadiazol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile (PubChem CID 122500489) has the molecular formula C17H14FN7S and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-(fluoromethyl)-4-[4-(1,2,4-thiadiazol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name2-(fluoromethyl)-4-[4-(1,2,4-thiadiazol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile
PubChem CID122500489
Molecular FormulaC17H14FN7S
Molecular Weight367.41 g/mol
Exact Mass367.10
IUPAC Name2-(fluoromethyl)-4-[4-(1,2,4-thiadiazol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1ccc(N2CCc3c(ncnc3Nc3ncns3)C2)cc1CF
InChIInChI=1S/C17H14FN7S/c18-6-12-5-13(2-1-11(12)7-19)25-4-3-14-15(8-25)20-9-21-16(14)24-17-22-10-23-26-17/h1-2,5,9-10H,3-4,6,8H2,(H,20,21,22,23,24)
InChIKeyAHPUYPQRWNUGAI-UHFFFAOYSA-N
XLogP2.98
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-4-[4-(1,2,4-thiadiazol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 2-(fluoromethyl)-4-[4-(1,2,4-thiadiazol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile (CID 122500489) is 2-(fluoromethyl)-4-[4-(1,2,4-thiadiazol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 2-(fluoromethyl)-4-[4-(1,2,4-thiadiazol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 2-(fluoromethyl)-4-[4-(1,2,4-thiadiazol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile is N#Cc1ccc(N2CCc3c(ncnc3Nc3ncns3)C2)cc1CF.
What is the InChIKey of 2-(fluoromethyl)-4-[4-(1,2,4-thiadiazol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile?
The InChIKey is AHPUYPQRWNUGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN7S/c18-6-12-5-13(2-1-11(12)7-19)25-4-3-14-15(8-25)20-9-21-16(14)24-17-22-10-23-26-17/h1-2,5,9-10H,3-4,6,8H2,(H,20,21,22,23,24).
What are the key properties of 2-(fluoromethyl)-4-[4-(1,2,4-thiadiazol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile?
2-(fluoromethyl)-4-[4-(1,2,4-thiadiazol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile has a molecular weight of 367.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-4-[4-(1,2,4-thiadiazol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 122500489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).