N-[(2,4-dimethoxyphenyl)methyl]-7-[2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C39H46F3N7O4 — CID 77352566

IUPACN-[(2,4-dimethoxyphenyl)methyl]-7-[2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3c2ccn3C2CC(CN(C)C3CC(CCc4nc5ccc(C(F)(F)F)cc5[nH]4)C3)C3OC(C)(C)OC32)c(OC)c1
InChIInChI=1S/C39H46F3N7O4/c1-38(2)52-34-24(20-48(3)26-14-22(15-26)6-11-33-46-29-10-8-25(39(40,41)42)17-30(29)47-33)16-31(35(34)53-38)49-13-12-28-36(44-21-45-37(28)49)43-19-23-7-9-27(50-4)18-32(23)51-5/h7-10,12-13,17-18,21-22,24,26,31,34-35H,6,11,14-16,19-20H2,1-5H3,(H,46,47)(H,43,44,45)
InChIKeyWDSZBRRJXFOAHO-UHFFFAOYSA-N
MW733.84 g/mol
LogP7.38
Rot. Bonds12

About N-[(2,4-dimethoxyphenyl)methyl]-7-[2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

N-[(2,4-dimethoxyphenyl)methyl]-7-[2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 77352566) has the molecular formula C39H46F3N7O4 and a molecular weight of 733.84 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-7-[2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-7-[2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID77352566
Molecular FormulaC39H46F3N7O4
Molecular Weight733.84 g/mol
Exact Mass733.36
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-7-[2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3c2ccn3C2CC(CN(C)C3CC(CCc4nc5ccc(C(F)(F)F)cc5[nH]4)C3)C3OC(C)(C)OC32)c(OC)c1
InChIInChI=1S/C39H46F3N7O4/c1-38(2)52-34-24(20-48(3)26-14-22(15-26)6-11-33-46-29-10-8-25(39(40,41)42)17-30(29)47-33)16-31(35(34)53-38)49-13-12-28-36(44-21-45-37(28)49)43-19-23-7-9-27(50-4)18-32(23)51-5/h7-10,12-13,17-18,21-22,24,26,31,34-35H,6,11,14-16,19-20H2,1-5H3,(H,46,47)(H,43,44,45)
InChIKeyWDSZBRRJXFOAHO-UHFFFAOYSA-N
XLogP7.38
TPSA111.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.84
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(2,4-dimethoxyphenyl)methyl]-7-[2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-7-[2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-7-[2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 77352566) is N-[(2,4-dimethoxyphenyl)methyl]-7-[2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-7-[2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-7-[2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3c2ccn3C2CC(CN(C)C3CC(CCc4nc5ccc(C(F)(F)F)cc5[nH]4)C3)C3OC(C)(C)OC32)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-7-[2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WDSZBRRJXFOAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F3N7O4/c1-38(2)52-34-24(20-48(3)26-14-22(15-26)6-11-33-46-29-10-8-25(39(40,41)42)17-30(29)47-33)16-31(35(34)53-38)49-13-12-28-36(44-21-45-37(28)49)43-19-23-7-9-27(50-4)18-32(23)51-5/h7-10,12-13,17-18,21-22,24,26,31,34-35H,6,11,14-16,19-20H2,1-5H3,(H,46,47)(H,43,44,45).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-7-[2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(2,4-dimethoxyphenyl)methyl]-7-[2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 733.84 g/mol, XLogP of 7.38, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-7-[2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 77352566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).