N-(azetidin-3-yl)-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine

C18H21F3N8S — CID 58333859

IUPACN-(azetidin-3-yl)-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(NC3CNC3)nc2s1
InChIInChI=1S/C18H21F3N8S/c1-2-3-11-6-12-14(24-17(25-15(12)30-11)23-10-7-22-8-10)28-4-5-29-13(9-28)26-27-16(29)18(19,20)21/h6,10,22H,2-5,7-9H2,1H3,(H,23,24,25)
InChIKeyZKQHHOZJYKAHAC-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.66
Rot. Bonds5

About N-(azetidin-3-yl)-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine

N-(azetidin-3-yl)-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine (PubChem CID 58333859) has the molecular formula C18H21F3N8S and a molecular weight of 438.48 g/mol. Its IUPAC name is N-(azetidin-3-yl)-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(azetidin-3-yl)-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine
PubChem CID58333859
Molecular FormulaC18H21F3N8S
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC NameN-(azetidin-3-yl)-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(NC3CNC3)nc2s1
InChIInChI=1S/C18H21F3N8S/c1-2-3-11-6-12-14(24-17(25-15(12)30-11)23-10-7-22-8-10)28-4-5-29-13(9-28)26-27-16(29)18(19,20)21/h6,10,22H,2-5,7-9H2,1H3,(H,23,24,25)
InChIKeyZKQHHOZJYKAHAC-UHFFFAOYSA-N
XLogP2.66
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-(azetidin-3-yl)-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine (CID 58333859) is N-(azetidin-3-yl)-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-(azetidin-3-yl)-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-(azetidin-3-yl)-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(NC3CNC3)nc2s1.
What is the InChIKey of N-(azetidin-3-yl)-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine?
The InChIKey is ZKQHHOZJYKAHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N8S/c1-2-3-11-6-12-14(24-17(25-15(12)30-11)23-10-7-22-8-10)28-4-5-29-13(9-28)26-27-16(29)18(19,20)21/h6,10,22H,2-5,7-9H2,1H3,(H,23,24,25).
What are the key properties of N-(azetidin-3-yl)-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine?
N-(azetidin-3-yl)-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine has a molecular weight of 438.48 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 58333859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).