7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxopurine-6-carbonitrile

C40H39F2N9O2 — CID 171068218

IUPAC7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxopurine-6-carbonitrile
SMILESCC(C)(C)CN1CCC(n2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(F)cc6F)c6ncccc56)C4)cc3)c3c(C#N)ncnc32)CC1
InChIInChI=1S/C40H39F2N9O2/c1-40(2,3)23-47-16-12-29(13-17-47)51-37-35(33(20-43)45-24-46-37)50(39(51)53)28-10-7-25(8-11-28)38(52)48-18-14-30-31-5-4-15-44-36(31)49(34(30)22-48)21-26-6-9-27(41)19-32(26)42/h4-11,15,19,24,29H,12-14,16-18,21-23H2,1-3H3
InChIKeyFXPKDTRIHWEWPF-UHFFFAOYSA-N
MW715.81 g/mol
LogP6.01
Rot. Bonds6

About 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxopurine-6-carbonitrile

7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxopurine-6-carbonitrile (PubChem CID 171068218) has the molecular formula C40H39F2N9O2 and a molecular weight of 715.81 g/mol. Its IUPAC name is 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxopurine-6-carbonitrile.

Molecular Properties

Compound Name7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxopurine-6-carbonitrile
PubChem CID171068218
Molecular FormulaC40H39F2N9O2
Molecular Weight715.81 g/mol
Exact Mass715.32
IUPAC Name7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxopurine-6-carbonitrile
SMILESCC(C)(C)CN1CCC(n2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(F)cc6F)c6ncccc56)C4)cc3)c3c(C#N)ncnc32)CC1
InChIInChI=1S/C40H39F2N9O2/c1-40(2,3)23-47-16-12-29(13-17-47)51-37-35(33(20-43)45-24-46-37)50(39(51)53)28-10-7-25(8-11-28)38(52)48-18-14-30-31-5-4-15-44-36(31)49(34(30)22-48)21-26-6-9-27(41)19-32(26)42/h4-11,15,19,24,29H,12-14,16-18,21-23H2,1-3H3
InChIKeyFXPKDTRIHWEWPF-UHFFFAOYSA-N
XLogP6.01
TPSA117.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.81
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxopurine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxopurine-6-carbonitrile?
The IUPAC name of 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxopurine-6-carbonitrile (CID 171068218) is 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxopurine-6-carbonitrile.
What is the SMILES notation for 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxopurine-6-carbonitrile?
The canonical SMILES for 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxopurine-6-carbonitrile is CC(C)(C)CN1CCC(n2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(F)cc6F)c6ncccc56)C4)cc3)c3c(C#N)ncnc32)CC1.
What is the InChIKey of 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxopurine-6-carbonitrile?
The InChIKey is FXPKDTRIHWEWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F2N9O2/c1-40(2,3)23-47-16-12-29(13-17-47)51-37-35(33(20-43)45-24-46-37)50(39(51)53)28-10-7-25(8-11-28)38(52)48-18-14-30-31-5-4-15-44-36(31)49(34(30)22-48)21-26-6-9-27(41)19-32(26)42/h4-11,15,19,24,29H,12-14,16-18,21-23H2,1-3H3.
What are the key properties of 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxopurine-6-carbonitrile?
7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxopurine-6-carbonitrile has a molecular weight of 715.81 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxopurine-6-carbonitrile is sourced from PubChem (CID 171068218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).