5-chloro-N-[(4-fluorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine

C17H12ClFN4OS — CID 18460119

IUPAC5-chloro-N-[(4-fluorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-c3ccno3)nc(NCc3ccc(F)cc3)c2c1Cl
InChIInChI=1S/C17H12ClFN4OS/c1-9-14(18)13-16(20-8-10-2-4-11(19)5-3-10)22-15(23-17(13)25-9)12-6-7-21-24-12/h2-7H,8H2,1H3,(H,20,22,23)
InChIKeyPKMAVHBKFXSOAU-UHFFFAOYSA-N
MW374.83 g/mol
LogP5.06
Rot. Bonds4

About 5-chloro-N-[(4-fluorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine

5-chloro-N-[(4-fluorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460119) has the molecular formula C17H12ClFN4OS and a molecular weight of 374.83 g/mol. Its IUPAC name is 5-chloro-N-[(4-fluorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[(4-fluorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18460119
Molecular FormulaC17H12ClFN4OS
Molecular Weight374.83 g/mol
Exact Mass374.04
IUPAC Name5-chloro-N-[(4-fluorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-c3ccno3)nc(NCc3ccc(F)cc3)c2c1Cl
InChIInChI=1S/C17H12ClFN4OS/c1-9-14(18)13-16(20-8-10-2-4-11(19)5-3-10)22-15(23-17(13)25-9)12-6-7-21-24-12/h2-7H,8H2,1H3,(H,20,22,23)
InChIKeyPKMAVHBKFXSOAU-UHFFFAOYSA-N
XLogP5.06
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.83
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-fluorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[(4-fluorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine (CID 18460119) is 5-chloro-N-[(4-fluorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[(4-fluorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[(4-fluorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(-c3ccno3)nc(NCc3ccc(F)cc3)c2c1Cl.
What is the InChIKey of 5-chloro-N-[(4-fluorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is PKMAVHBKFXSOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4OS/c1-9-14(18)13-16(20-8-10-2-4-11(19)5-3-10)22-15(23-17(13)25-9)12-6-7-21-24-12/h2-7H,8H2,1H3,(H,20,22,23).
What are the key properties of 5-chloro-N-[(4-fluorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine?
5-chloro-N-[(4-fluorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 374.83 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4-fluorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).