4-[4-[4-[4-(aminomethyl)-3-methoxyphenoxy]butan-2-yloxy]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-d]pyrimidin-5-ol

C39H39F2N5O6 — CID 137024835

IUPAC4-[4-[4-[4-(aminomethyl)-3-methoxyphenoxy]butan-2-yloxy]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(OC(C)CCOc5ccc(CN)c(OC)c5)cc4)c3c2O)c(OC)c1
InChIInChI=1S/C39H39F2N5O6/c1-23(16-17-51-29-13-8-24(20-42)33(19-29)49-3)52-27-14-10-26(11-15-27)43-38-36-32(44-37(45-38)35-30(40)6-5-7-31(35)41)22-46(39(36)47)21-25-9-12-28(48-2)18-34(25)50-4/h5-15,18-19,22-23,47H,16-17,20-21,42H2,1-4H3,(H,43,44,45)
InChIKeyZFUQKTMTNWLAQX-UHFFFAOYSA-N
MW711.77 g/mol
LogP7.59
Rot. Bonds15

About 4-[4-[4-[4-(aminomethyl)-3-methoxyphenoxy]butan-2-yloxy]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-d]pyrimidin-5-ol

4-[4-[4-[4-(aminomethyl)-3-methoxyphenoxy]butan-2-yloxy]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-d]pyrimidin-5-ol (PubChem CID 137024835) has the molecular formula C39H39F2N5O6 and a molecular weight of 711.77 g/mol. Its IUPAC name is 4-[4-[4-[4-(aminomethyl)-3-methoxyphenoxy]butan-2-yloxy]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-d]pyrimidin-5-ol.

Molecular Properties

Compound Name4-[4-[4-[4-(aminomethyl)-3-methoxyphenoxy]butan-2-yloxy]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-d]pyrimidin-5-ol
PubChem CID137024835
Molecular FormulaC39H39F2N5O6
Molecular Weight711.77 g/mol
Exact Mass711.29
IUPAC Name4-[4-[4-[4-(aminomethyl)-3-methoxyphenoxy]butan-2-yloxy]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(OC(C)CCOc5ccc(CN)c(OC)c5)cc4)c3c2O)c(OC)c1
InChIInChI=1S/C39H39F2N5O6/c1-23(16-17-51-29-13-8-24(20-42)33(19-29)49-3)52-27-14-10-26(11-15-27)43-38-36-32(44-37(45-38)35-30(40)6-5-7-31(35)41)22-46(39(36)47)21-25-9-12-28(48-2)18-34(25)50-4/h5-15,18-19,22-23,47H,16-17,20-21,42H2,1-4H3,(H,43,44,45)
InChIKeyZFUQKTMTNWLAQX-UHFFFAOYSA-N
XLogP7.59
TPSA135.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.77
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(aminomethyl)-3-methoxyphenoxy]butan-2-yloxy]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-d]pyrimidin-5-ol?
The IUPAC name of 4-[4-[4-[4-(aminomethyl)-3-methoxyphenoxy]butan-2-yloxy]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-d]pyrimidin-5-ol (CID 137024835) is 4-[4-[4-[4-(aminomethyl)-3-methoxyphenoxy]butan-2-yloxy]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-d]pyrimidin-5-ol.
What is the SMILES notation for 4-[4-[4-[4-(aminomethyl)-3-methoxyphenoxy]butan-2-yloxy]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-d]pyrimidin-5-ol?
The canonical SMILES for 4-[4-[4-[4-(aminomethyl)-3-methoxyphenoxy]butan-2-yloxy]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-d]pyrimidin-5-ol is COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(OC(C)CCOc5ccc(CN)c(OC)c5)cc4)c3c2O)c(OC)c1.
What is the InChIKey of 4-[4-[4-[4-(aminomethyl)-3-methoxyphenoxy]butan-2-yloxy]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-d]pyrimidin-5-ol?
The InChIKey is ZFUQKTMTNWLAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F2N5O6/c1-23(16-17-51-29-13-8-24(20-42)33(19-29)49-3)52-27-14-10-26(11-15-27)43-38-36-32(44-37(45-38)35-30(40)6-5-7-31(35)41)22-46(39(36)47)21-25-9-12-28(48-2)18-34(25)50-4/h5-15,18-19,22-23,47H,16-17,20-21,42H2,1-4H3,(H,43,44,45).
What are the key properties of 4-[4-[4-[4-(aminomethyl)-3-methoxyphenoxy]butan-2-yloxy]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-d]pyrimidin-5-ol?
4-[4-[4-[4-(aminomethyl)-3-methoxyphenoxy]butan-2-yloxy]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-d]pyrimidin-5-ol has a molecular weight of 711.77 g/mol, XLogP of 7.59, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(aminomethyl)-3-methoxyphenoxy]butan-2-yloxy]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-d]pyrimidin-5-ol is sourced from PubChem (CID 137024835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).