6-(4-methoxyphenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H24N4O2 — CID 171513406

IUPAC6-(4-methoxyphenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)cc1
InChIInChI=1S/C20H24N4O2/c1-24(12-14-7-9-26-10-8-14)20-17-11-18(23-19(17)21-13-22-20)15-3-5-16(25-2)6-4-15/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,21,22,23)
InChIKeyYUPKKHKTFPHGDC-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.50
Rot. Bonds5

About 6-(4-methoxyphenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

6-(4-methoxyphenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 171513406) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID171513406
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name6-(4-methoxyphenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)cc1
InChIInChI=1S/C20H24N4O2/c1-24(12-14-7-9-26-10-8-14)20-17-11-18(23-19(17)21-13-22-20)15-3-5-16(25-2)6-4-15/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,21,22,23)
InChIKeyYUPKKHKTFPHGDC-UHFFFAOYSA-N
XLogP3.50
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-(4-methoxyphenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 171513406) is 6-(4-methoxyphenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-methoxyphenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-(4-methoxyphenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is YUPKKHKTFPHGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-24(12-14-7-9-26-10-8-14)20-17-11-18(23-19(17)21-13-22-20)15-3-5-16(25-2)6-4-15/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,21,22,23).
What are the key properties of 6-(4-methoxyphenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
6-(4-methoxyphenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 352.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 171513406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).