7-[4-(5-aminosulfanyl-1,3-oxazinan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-1H-cyclopropa[a]naphthalen-5-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C30H32F2N6O3S — CID 167468415

IUPAC7-[4-(5-aminosulfanyl-1,3-oxazinan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-1H-cyclopropa[a]naphthalen-5-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc(N2COCC(SN)C2)c2cnc(-c3cc(O)cc4ccc5c(c34)C5)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C23H20FN5O3S.C7H12FN/c1-31-23-27-21-17(22(28-23)29-8-14(33-25)9-32-10-29)7-26-20(19(21)24)16-6-13(30)4-12-3-2-11-5-15(11)18(12)16;8-6-4-7-2-1-3-9(7)5-6/h2-4,6-7,14,30H,5,8-10,25H2,1H3;6-7H,1-5H2
InChIKeyVZAKKASGVKCWDB-UHFFFAOYSA-N
MW594.69 g/mol
LogP4.56
Rot. Bonds4

About 7-[4-(5-aminosulfanyl-1,3-oxazinan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-1H-cyclopropa[a]naphthalen-5-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

7-[4-(5-aminosulfanyl-1,3-oxazinan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-1H-cyclopropa[a]naphthalen-5-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 167468415) has the molecular formula C30H32F2N6O3S and a molecular weight of 594.69 g/mol. Its IUPAC name is 7-[4-(5-aminosulfanyl-1,3-oxazinan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-1H-cyclopropa[a]naphthalen-5-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name7-[4-(5-aminosulfanyl-1,3-oxazinan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-1H-cyclopropa[a]naphthalen-5-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID167468415
Molecular FormulaC30H32F2N6O3S
Molecular Weight594.69 g/mol
Exact Mass594.22
IUPAC Name7-[4-(5-aminosulfanyl-1,3-oxazinan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-1H-cyclopropa[a]naphthalen-5-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc(N2COCC(SN)C2)c2cnc(-c3cc(O)cc4ccc5c(c34)C5)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C23H20FN5O3S.C7H12FN/c1-31-23-27-21-17(22(28-23)29-8-14(33-25)9-32-10-29)7-26-20(19(21)24)16-6-13(30)4-12-3-2-11-5-15(11)18(12)16;8-6-4-7-2-1-3-9(7)5-6/h2-4,6-7,14,30H,5,8-10,25H2,1H3;6-7H,1-5H2
InChIKeyVZAKKASGVKCWDB-UHFFFAOYSA-N
XLogP4.56
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[4-(5-aminosulfanyl-1,3-oxazinan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-1H-cyclopropa[a]naphthalen-5-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171785922
5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170957034
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171785993
(Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170619099
(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxane-4-carbaldehyde
CID 171064183
[(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxybut-2-en-2-yl] formate;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171064220
4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176951148
5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-[4-(methoxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidine-3-carbonitrile;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine)
CID 170956658
(Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170618933
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-[8-(methoxymethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 156645869
1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170956336
4-[4-[8-[ethoxy(3-phenylpropoxy)phosphoryl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171064190

Frequently Asked Questions

What is the IUPAC name of 7-[4-(5-aminosulfanyl-1,3-oxazinan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-1H-cyclopropa[a]naphthalen-5-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of 7-[4-(5-aminosulfanyl-1,3-oxazinan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-1H-cyclopropa[a]naphthalen-5-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 167468415) is 7-[4-(5-aminosulfanyl-1,3-oxazinan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-1H-cyclopropa[a]naphthalen-5-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for 7-[4-(5-aminosulfanyl-1,3-oxazinan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-1H-cyclopropa[a]naphthalen-5-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for 7-[4-(5-aminosulfanyl-1,3-oxazinan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-1H-cyclopropa[a]naphthalen-5-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(N2COCC(SN)C2)c2cnc(-c3cc(O)cc4ccc5c(c34)C5)c(F)c2n1.FC1CC2CCCN2C1.
What is the InChIKey of 7-[4-(5-aminosulfanyl-1,3-oxazinan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-1H-cyclopropa[a]naphthalen-5-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is VZAKKASGVKCWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3S.C7H12FN/c1-31-23-27-21-17(22(28-23)29-8-14(33-25)9-32-10-29)7-26-20(19(21)24)16-6-13(30)4-12-3-2-11-5-15(11)18(12)16;8-6-4-7-2-1-3-9(7)5-6/h2-4,6-7,14,30H,5,8-10,25H2,1H3;6-7H,1-5H2.
What are the key properties of 7-[4-(5-aminosulfanyl-1,3-oxazinan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-1H-cyclopropa[a]naphthalen-5-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
7-[4-(5-aminosulfanyl-1,3-oxazinan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-1H-cyclopropa[a]naphthalen-5-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 594.69 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(5-aminosulfanyl-1,3-oxazinan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-1H-cyclopropa[a]naphthalen-5-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 167468415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).