4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxybutane-1,2-diol;4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]morpholine;4-[4-[3-(3-methoxyphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxybutane-1,2-diol

C70H82N16O13S — CID 158985512

IUPAC4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxybutane-1,2-diol;4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]morpholine;4-[4-[3-(3-methoxyphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxybutane-1,2-diol
SMILESCOc1cccc(-c2ccn(-c3cc(N4CCOCC4)nc(OCCC(O)CO)n3)n2)c1.COc1cccc(-c2ccn(-c3cc(N4CCOCC4)nc(OCCc4scnc4C)n3)n2)c1.COc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCCC(O)CO)n3)n2)c1
InChIInChI=1S/C24H26N6O3S.C24H29N5O5.C22H27N5O5/c1-17-21(34-16-25-17)7-11-33-24-26-22(29-9-12-32-13-10-29)15-23(27-24)30-8-6-20(28-30)18-4-3-5-19(14-18)31-2;1-32-18-4-2-3-16(13-18)19-5-10-29(27-19)23-14-22(28-9-6-21-20(28)8-12-33-21)25-24(26-23)34-11-7-17(31)15-30;1-30-18-4-2-3-16(13-18)19-5-7-27(25-19)21-14-20(26-8-11-31-12-9-26)23-22(24-21)32-10-6-17(29)15-28/h3-6,8,14-16H,7,9-13H2,1-2H3;2-5,10,13-14,17,20-21,30-31H,6-9,11-12,15H2,1H3;2-5,7,13-14,17,28-29H,6,8-12,15H2,1H3/t;17?,20-,21-;/m.1./s1
InChIKeyJPNFYPCPKVTCET-QNSPWMEWSA-N
MW1387.59 g/mol
LogP6.69
Rot. Bonds26

About 4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxybutane-1,2-diol;4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]morpholine;4-[4-[3-(3-methoxyphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxybutane-1,2-diol

4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxybutane-1,2-diol;4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]morpholine;4-[4-[3-(3-methoxyphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxybutane-1,2-diol (PubChem CID 158985512) has the molecular formula C70H82N16O13S and a molecular weight of 1387.59 g/mol. Its IUPAC name is 4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxybutane-1,2-diol;4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]morpholine;4-[4-[3-(3-methoxyphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxybutane-1,2-diol.

Molecular Properties

Compound Name4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxybutane-1,2-diol;4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]morpholine;4-[4-[3-(3-methoxyphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxybutane-1,2-diol
PubChem CID158985512
Molecular FormulaC70H82N16O13S
Molecular Weight1387.59 g/mol
Exact Mass1386.60
IUPAC Name4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxybutane-1,2-diol;4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]morpholine;4-[4-[3-(3-methoxyphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxybutane-1,2-diol
SMILESCOc1cccc(-c2ccn(-c3cc(N4CCOCC4)nc(OCCC(O)CO)n3)n2)c1.COc1cccc(-c2ccn(-c3cc(N4CCOCC4)nc(OCCc4scnc4C)n3)n2)c1.COc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCCC(O)CO)n3)n2)c1
InChIInChI=1S/C24H26N6O3S.C24H29N5O5.C22H27N5O5/c1-17-21(34-16-25-17)7-11-33-24-26-22(29-9-12-32-13-10-29)15-23(27-24)30-8-6-20(28-30)18-4-3-5-19(14-18)31-2;1-32-18-4-2-3-16(13-18)19-5-10-29(27-19)23-14-22(28-9-6-21-20(28)8-12-33-21)25-24(26-23)34-11-7-17(31)15-30;1-30-18-4-2-3-16(13-18)19-5-7-27(25-19)21-14-20(26-8-11-31-12-9-26)23-22(24-21)32-10-6-17(29)15-28/h3-6,8,14-16H,7,9-13H2,1-2H3;2-5,10,13-14,17,20-21,30-31H,6-9,11-12,15H2,1H3;2-5,7,13-14,17,28-29H,6,8-12,15H2,1H3/t;17?,20-,21-;/m.1./s1
InChIKeyJPNFYPCPKVTCET-QNSPWMEWSA-N
XLogP6.69
TPSA317.40 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds26
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001387.59
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Analyze 4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxybutane-1,2-diol;4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]morpholine;4-[4-[3-(3-methoxyphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxybutane-1,2-diol with MolForge

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Related Compounds

5-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-2-yl]pentane-1,2-diol
CID 156831979
4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-4-yl]morpholine
CID 150401923
4-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-4-yl]morpholine
CID 156831887
4-[2-[2-(1-methylimidazol-4-yl)ethoxy]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-4-yl]morpholine
CID 156832043
4-[2-(2-methoxyethyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-4-yl]morpholine
CID 156831967
(2R)-2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol
CID 156831987
2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol
CID 170158861
2-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propane-1,2-diol
CID 170269025
4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-[3-(triazol-2-yl)propyl]pyrimidin-4-yl]morpholine
CID 156832136
3-hydroxy-3-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propanenitrile
CID 156831881
2-[3-[5-[3-(3-methoxyphenyl)pyrazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]-5-methylpyrazol-1-yl]-N,N-dimethylethanamine
CID 166165021
2-[4-[3-(2,5-dimethylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol
CID 156831875

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxybutane-1,2-diol;4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]morpholine;4-[4-[3-(3-methoxyphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxybutane-1,2-diol?
The IUPAC name of 4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxybutane-1,2-diol;4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]morpholine;4-[4-[3-(3-methoxyphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxybutane-1,2-diol (CID 158985512) is 4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxybutane-1,2-diol;4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]morpholine;4-[4-[3-(3-methoxyphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxybutane-1,2-diol.
What is the SMILES notation for 4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxybutane-1,2-diol;4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]morpholine;4-[4-[3-(3-methoxyphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxybutane-1,2-diol?
The canonical SMILES for 4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxybutane-1,2-diol;4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]morpholine;4-[4-[3-(3-methoxyphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxybutane-1,2-diol is COc1cccc(-c2ccn(-c3cc(N4CCOCC4)nc(OCCC(O)CO)n3)n2)c1.COc1cccc(-c2ccn(-c3cc(N4CCOCC4)nc(OCCc4scnc4C)n3)n2)c1.COc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCCC(O)CO)n3)n2)c1.
What is the InChIKey of 4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxybutane-1,2-diol;4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]morpholine;4-[4-[3-(3-methoxyphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxybutane-1,2-diol?
The InChIKey is JPNFYPCPKVTCET-QNSPWMEWSA-N. The full InChI is InChI=1S/C24H26N6O3S.C24H29N5O5.C22H27N5O5/c1-17-21(34-16-25-17)7-11-33-24-26-22(29-9-12-32-13-10-29)15-23(27-24)30-8-6-20(28-30)18-4-3-5-19(14-18)31-2;1-32-18-4-2-3-16(13-18)19-5-10-29(27-19)23-14-22(28-9-6-21-20(28)8-12-33-21)25-24(26-23)34-11-7-17(31)15-30;1-30-18-4-2-3-16(13-18)19-5-7-27(25-19)21-14-20(26-8-11-31-12-9-26)23-22(24-21)32-10-6-17(29)15-28/h3-6,8,14-16H,7,9-13H2,1-2H3;2-5,10,13-14,17,20-21,30-31H,6-9,11-12,15H2,1H3;2-5,7,13-14,17,28-29H,6,8-12,15H2,1H3/t;17?,20-,21-;/m.1./s1.
What are the key properties of 4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxybutane-1,2-diol;4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]morpholine;4-[4-[3-(3-methoxyphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxybutane-1,2-diol?
4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxybutane-1,2-diol;4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]morpholine;4-[4-[3-(3-methoxyphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxybutane-1,2-diol has a molecular weight of 1387.59 g/mol, XLogP of 6.69, 26 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxybutane-1,2-diol;4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]morpholine;4-[4-[3-(3-methoxyphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxybutane-1,2-diol is sourced from PubChem (CID 158985512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).