2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C34H41ClF3N7O4S2 — CID 159623670

IUPAC2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(Cl)nc(NC3CCOCC3)c21.O=S1CCc2nc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C23H27F3N4O2S.C11H14ClN3O2S/c24-23(25,26)17-3-1-15(2-4-17)16-5-10-30(11-6-16)22-28-19-9-14-33(31)20(19)21(29-22)27-18-7-12-32-13-8-18;12-11-14-8-3-6-18(16)9(8)10(15-11)13-7-1-4-17-5-2-7/h1-4,16,18H,5-14H2,(H,27,28,29);7H,1-6H2,(H,13,14,15)
InChIKeyMOFGKCIELQEEHY-UHFFFAOYSA-N
MW768.33 g/mol
LogP5.52
Rot. Bonds6

About 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 159623670) has the molecular formula C34H41ClF3N7O4S2 and a molecular weight of 768.33 g/mol. Its IUPAC name is 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID159623670
Molecular FormulaC34H41ClF3N7O4S2
Molecular Weight768.33 g/mol
Exact Mass767.23
IUPAC Name2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(Cl)nc(NC3CCOCC3)c21.O=S1CCc2nc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C23H27F3N4O2S.C11H14ClN3O2S/c24-23(25,26)17-3-1-15(2-4-17)16-5-10-30(11-6-16)22-28-19-9-14-33(31)20(19)21(29-22)27-18-7-12-32-13-8-18;12-11-14-8-3-6-18(16)9(8)10(15-11)13-7-1-4-17-5-2-7/h1-4,16,18H,5-14H2,(H,27,28,29);7H,1-6H2,(H,13,14,15)
InChIKeyMOFGKCIELQEEHY-UHFFFAOYSA-N
XLogP5.52
TPSA131.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.33
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 159623670) is 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(Cl)nc(NC3CCOCC3)c21.O=S1CCc2nc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)nc(NC3CCOCC3)c21.
What is the InChIKey of 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is MOFGKCIELQEEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2S.C11H14ClN3O2S/c24-23(25,26)17-3-1-15(2-4-17)16-5-10-30(11-6-16)22-28-19-9-14-33(31)20(19)21(29-22)27-18-7-12-32-13-8-18;12-11-14-8-3-6-18(16)9(8)10(15-11)13-7-1-4-17-5-2-7/h1-4,16,18H,5-14H2,(H,27,28,29);7H,1-6H2,(H,13,14,15).
What are the key properties of 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 768.33 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 159623670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).