7-benzyl-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine

C25H28N4O3 — CID 10274438

IUPAC7-benzyl-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(CCc2cn(Cc3ccccc3)c3nc(N)nc(C)c23)cc(OC)c1OC
InChIInChI=1S/C25H28N4O3/c1-16-22-19(11-10-18-12-20(30-2)23(32-4)21(13-18)31-3)15-29(24(22)28-25(26)27-16)14-17-8-6-5-7-9-17/h5-9,12-13,15H,10-11,14H2,1-4H3,(H2,26,27,28)
InChIKeyNGLJGFAMAMPGEB-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.18
Rot. Bonds8

About 7-benzyl-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine

7-benzyl-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 10274438) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 7-benzyl-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-benzyl-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID10274438
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name7-benzyl-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(CCc2cn(Cc3ccccc3)c3nc(N)nc(C)c23)cc(OC)c1OC
InChIInChI=1S/C25H28N4O3/c1-16-22-19(11-10-18-12-20(30-2)23(32-4)21(13-18)31-3)15-29(24(22)28-25(26)27-16)14-17-8-6-5-7-9-17/h5-9,12-13,15H,10-11,14H2,1-4H3,(H2,26,27,28)
InChIKeyNGLJGFAMAMPGEB-UHFFFAOYSA-N
XLogP4.18
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-benzyl-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 10274438) is 7-benzyl-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-benzyl-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-benzyl-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(CCc2cn(Cc3ccccc3)c3nc(N)nc(C)c23)cc(OC)c1OC.
What is the InChIKey of 7-benzyl-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is NGLJGFAMAMPGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-16-22-19(11-10-18-12-20(30-2)23(32-4)21(13-18)31-3)15-29(24(22)28-25(26)27-16)14-17-8-6-5-7-9-17/h5-9,12-13,15H,10-11,14H2,1-4H3,(H2,26,27,28).
What are the key properties of 7-benzyl-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine?
7-benzyl-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 432.52 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 10274438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).