(5R)-2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C27H27FN6O3S — CID 171487877

IUPAC(5R)-2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCOc1nc(C)cc(C)c1CNc1nc(N2CCc3oc(-c4ccc(F)cc4)nc3C2)nc2c1[S@](=O)CC2
InChIInChI=1S/C27H27FN6O3S/c1-15-12-16(2)30-26(36-3)19(15)13-29-24-23-20(9-11-38(23)35)32-27(33-24)34-10-8-22-21(14-34)31-25(37-22)17-4-6-18(28)7-5-17/h4-7,12H,8-11,13-14H2,1-3H3,(H,29,32,33)/t38-/m1/s1
InChIKeyXZUXNLZGMSTSSI-KXQOOQHDSA-N
MW534.62 g/mol
LogP4.13
Rot. Bonds6

About (5R)-2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

(5R)-2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 171487877) has the molecular formula C27H27FN6O3S and a molecular weight of 534.62 g/mol. Its IUPAC name is (5R)-2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name(5R)-2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID171487877
Molecular FormulaC27H27FN6O3S
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC Name(5R)-2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCOc1nc(C)cc(C)c1CNc1nc(N2CCc3oc(-c4ccc(F)cc4)nc3C2)nc2c1[S@](=O)CC2
InChIInChI=1S/C27H27FN6O3S/c1-15-12-16(2)30-26(36-3)19(15)13-29-24-23-20(9-11-38(23)35)32-27(33-24)34-10-8-22-21(14-34)31-25(37-22)17-4-6-18(28)7-5-17/h4-7,12H,8-11,13-14H2,1-3H3,(H,29,32,33)/t38-/m1/s1
InChIKeyXZUXNLZGMSTSSI-KXQOOQHDSA-N
XLogP4.13
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5R)-2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of (5R)-2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 171487877) is (5R)-2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for (5R)-2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for (5R)-2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is COc1nc(C)cc(C)c1CNc1nc(N2CCc3oc(-c4ccc(F)cc4)nc3C2)nc2c1[S@](=O)CC2.
What is the InChIKey of (5R)-2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is XZUXNLZGMSTSSI-KXQOOQHDSA-N. The full InChI is InChI=1S/C27H27FN6O3S/c1-15-12-16(2)30-26(36-3)19(15)13-29-24-23-20(9-11-38(23)35)32-27(33-24)34-10-8-22-21(14-34)31-25(37-22)17-4-6-18(28)7-5-17/h4-7,12H,8-11,13-14H2,1-3H3,(H,29,32,33)/t38-/m1/s1.
What are the key properties of (5R)-2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
(5R)-2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 534.62 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 171487877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).