[(3aR,4R,6R,6aR)-4-[4-[bis[(4-methoxyphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-chloro-2-(hydroxymethyl)phenyl]methanol

C37H39ClN4O7 — CID 139488485

IUPAC[(3aR,4R,6R,6aR)-4-[4-[bis[(4-methoxyphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-chloro-2-(hydroxymethyl)phenyl]methanol
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncnc3c2ccn3[C@@H]2O[C@H](C(O)c3ccc(Cl)cc3CO)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C37H39ClN4O7/c1-37(2)48-32-31(30(44)28-14-9-25(38)17-24(28)20-43)47-36(33(32)49-37)42-16-15-29-34(39-21-40-35(29)42)41(18-22-5-10-26(45-3)11-6-22)19-23-7-12-27(46-4)13-8-23/h5-17,21,30-33,36,43-44H,18-20H2,1-4H3/t30?,31-,32-,33-,36-/m1/s1
InChIKeyCUMKLJHDVPHFCN-PADVWEJYSA-N
MW687.19 g/mol
LogP5.95
Rot. Bonds11

About [(3aR,4R,6R,6aR)-4-[4-[bis[(4-methoxyphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-chloro-2-(hydroxymethyl)phenyl]methanol

[(3aR,4R,6R,6aR)-4-[4-[bis[(4-methoxyphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-chloro-2-(hydroxymethyl)phenyl]methanol (PubChem CID 139488485) has the molecular formula C37H39ClN4O7 and a molecular weight of 687.19 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[4-[bis[(4-methoxyphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-chloro-2-(hydroxymethyl)phenyl]methanol.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-[4-[bis[(4-methoxyphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-chloro-2-(hydroxymethyl)phenyl]methanol
PubChem CID139488485
Molecular FormulaC37H39ClN4O7
Molecular Weight687.19 g/mol
Exact Mass686.25
IUPAC Name[(3aR,4R,6R,6aR)-4-[4-[bis[(4-methoxyphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-chloro-2-(hydroxymethyl)phenyl]methanol
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncnc3c2ccn3[C@@H]2O[C@H](C(O)c3ccc(Cl)cc3CO)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C37H39ClN4O7/c1-37(2)48-32-31(30(44)28-14-9-25(38)17-24(28)20-43)47-36(33(32)49-37)42-16-15-29-34(39-21-40-35(29)42)41(18-22-5-10-26(45-3)11-6-22)19-23-7-12-27(46-4)13-8-23/h5-17,21,30-33,36,43-44H,18-20H2,1-4H3/t30?,31-,32-,33-,36-/m1/s1
InChIKeyCUMKLJHDVPHFCN-PADVWEJYSA-N
XLogP5.95
TPSA120.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.19
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(3aR,4R,6R,6aR)-4-[4-[bis[(4-methoxyphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-chloro-2-(hydroxymethyl)phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[4-[bis[(4-methoxyphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-chloro-2-(hydroxymethyl)phenyl]methanol?
The IUPAC name of [(3aR,4R,6R,6aR)-4-[4-[bis[(4-methoxyphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-chloro-2-(hydroxymethyl)phenyl]methanol (CID 139488485) is [(3aR,4R,6R,6aR)-4-[4-[bis[(4-methoxyphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-chloro-2-(hydroxymethyl)phenyl]methanol.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[4-[bis[(4-methoxyphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-chloro-2-(hydroxymethyl)phenyl]methanol?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-[4-[bis[(4-methoxyphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-chloro-2-(hydroxymethyl)phenyl]methanol is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncnc3c2ccn3[C@@H]2O[C@H](C(O)c3ccc(Cl)cc3CO)[C@H]3OC(C)(C)O[C@H]32)cc1.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-[4-[bis[(4-methoxyphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-chloro-2-(hydroxymethyl)phenyl]methanol?
The InChIKey is CUMKLJHDVPHFCN-PADVWEJYSA-N. The full InChI is InChI=1S/C37H39ClN4O7/c1-37(2)48-32-31(30(44)28-14-9-25(38)17-24(28)20-43)47-36(33(32)49-37)42-16-15-29-34(39-21-40-35(29)42)41(18-22-5-10-26(45-3)11-6-22)19-23-7-12-27(46-4)13-8-23/h5-17,21,30-33,36,43-44H,18-20H2,1-4H3/t30?,31-,32-,33-,36-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-[4-[bis[(4-methoxyphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-chloro-2-(hydroxymethyl)phenyl]methanol?
[(3aR,4R,6R,6aR)-4-[4-[bis[(4-methoxyphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-chloro-2-(hydroxymethyl)phenyl]methanol has a molecular weight of 687.19 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-[4-[bis[(4-methoxyphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-chloro-2-(hydroxymethyl)phenyl]methanol is sourced from PubChem (CID 139488485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).