4-[4-(3-methoxypropyl)piperidin-1-yl]-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine

C27H38N4O — CID 71196230

IUPAC4-[4-(3-methoxypropyl)piperidin-1-yl]-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine
SMILESCOCCCC1CCN(c2nc(C)nc3c2c(C)c(C)n3-c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C27H38N4O/c1-17-15-18(2)25(19(3)16-17)31-21(5)20(4)24-26(28-22(6)29-27(24)31)30-12-10-23(11-13-30)9-8-14-32-7/h15-16,23H,8-14H2,1-7H3
InChIKeyKTQKXUDJCILMHU-UHFFFAOYSA-N
MW434.63 g/mol
LogP5.91
Rot. Bonds6

About 4-[4-(3-methoxypropyl)piperidin-1-yl]-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine

4-[4-(3-methoxypropyl)piperidin-1-yl]-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine (PubChem CID 71196230) has the molecular formula C27H38N4O and a molecular weight of 434.63 g/mol. Its IUPAC name is 4-[4-(3-methoxypropyl)piperidin-1-yl]-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(3-methoxypropyl)piperidin-1-yl]-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine
PubChem CID71196230
Molecular FormulaC27H38N4O
Molecular Weight434.63 g/mol
Exact Mass434.30
IUPAC Name4-[4-(3-methoxypropyl)piperidin-1-yl]-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine
SMILESCOCCCC1CCN(c2nc(C)nc3c2c(C)c(C)n3-c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C27H38N4O/c1-17-15-18(2)25(19(3)16-17)31-21(5)20(4)24-26(28-22(6)29-27(24)31)30-12-10-23(11-13-30)9-8-14-32-7/h15-16,23H,8-14H2,1-7H3
InChIKeyKTQKXUDJCILMHU-UHFFFAOYSA-N
XLogP5.91
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.63
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxypropyl)piperidin-1-yl]-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(3-methoxypropyl)piperidin-1-yl]-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine (CID 71196230) is 4-[4-(3-methoxypropyl)piperidin-1-yl]-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(3-methoxypropyl)piperidin-1-yl]-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(3-methoxypropyl)piperidin-1-yl]-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine is COCCCC1CCN(c2nc(C)nc3c2c(C)c(C)n3-c2c(C)cc(C)cc2C)CC1.
What is the InChIKey of 4-[4-(3-methoxypropyl)piperidin-1-yl]-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is KTQKXUDJCILMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O/c1-17-15-18(2)25(19(3)16-17)31-21(5)20(4)24-26(28-22(6)29-27(24)31)30-12-10-23(11-13-30)9-8-14-32-7/h15-16,23H,8-14H2,1-7H3.
What are the key properties of 4-[4-(3-methoxypropyl)piperidin-1-yl]-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine?
4-[4-(3-methoxypropyl)piperidin-1-yl]-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 434.63 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxypropyl)piperidin-1-yl]-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 71196230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).