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

C26H30N4O4 — CID 71525275

IUPAC7-[(3-methoxyphenyl)methyl]-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cccc(Cn2cc(CCc3cc(OC)c(OC)c(OC)c3)c3c(C)nc(N)nc32)c1
InChIInChI=1S/C26H30N4O4/c1-16-23-19(10-9-17-12-21(32-3)24(34-5)22(13-17)33-4)15-30(25(23)29-26(27)28-16)14-18-7-6-8-20(11-18)31-2/h6-8,11-13,15H,9-10,14H2,1-5H3,(H2,27,28,29)
InChIKeyVHXDENSWAGRTGS-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.19
Rot. Bonds9

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

7-[(3-methoxyphenyl)methyl]-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 71525275) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 7-[(3-methoxyphenyl)methyl]-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[(3-methoxyphenyl)methyl]-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID71525275
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name7-[(3-methoxyphenyl)methyl]-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cccc(Cn2cc(CCc3cc(OC)c(OC)c(OC)c3)c3c(C)nc(N)nc32)c1
InChIInChI=1S/C26H30N4O4/c1-16-23-19(10-9-17-12-21(32-3)24(34-5)22(13-17)33-4)15-30(25(23)29-26(27)28-16)14-18-7-6-8-20(11-18)31-2/h6-8,11-13,15H,9-10,14H2,1-5H3,(H2,27,28,29)
InChIKeyVHXDENSWAGRTGS-UHFFFAOYSA-N
XLogP4.19
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-methoxyphenyl)methyl]-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-[(3-methoxyphenyl)methyl]-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 71525275) is 7-[(3-methoxyphenyl)methyl]-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[(3-methoxyphenyl)methyl]-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-[(3-methoxyphenyl)methyl]-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine is COc1cccc(Cn2cc(CCc3cc(OC)c(OC)c(OC)c3)c3c(C)nc(N)nc32)c1.
What is the InChIKey of 7-[(3-methoxyphenyl)methyl]-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is VHXDENSWAGRTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-16-23-19(10-9-17-12-21(32-3)24(34-5)22(13-17)33-4)15-30(25(23)29-26(27)28-16)14-18-7-6-8-20(11-18)31-2/h6-8,11-13,15H,9-10,14H2,1-5H3,(H2,27,28,29).
What are the key properties of 7-[(3-methoxyphenyl)methyl]-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine?
7-[(3-methoxyphenyl)methyl]-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 462.55 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methoxyphenyl)methyl]-4-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 71525275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).