4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[1-(2-hydroxyhexadecyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C39H59N5O3 — CID 158655139

IUPAC4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[1-(2-hydroxyhexadecyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCCCCCCCCCCCCCC(O)CN1CCC(NC(=O)c2c[nH]c3c(-c4cc(C)ccc4OCC4CC4)ncnc23)CC1
InChIInChI=1S/C39H59N5O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-32(45)26-44-22-20-31(21-23-44)43-39(46)34-25-40-38-36(41-28-42-37(34)38)33-24-29(2)16-19-35(33)47-27-30-17-18-30/h16,19,24-25,28,30-32,40,45H,3-15,17-18,20-23,26-27H2,1-2H3,(H,43,46)
InChIKeyICAPEBLOMKIQAI-UHFFFAOYSA-N
MW645.93 g/mol
LogP8.37
Rot. Bonds21

About 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[1-(2-hydroxyhexadecyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[1-(2-hydroxyhexadecyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 158655139) has the molecular formula C39H59N5O3 and a molecular weight of 645.93 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[1-(2-hydroxyhexadecyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[1-(2-hydroxyhexadecyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID158655139
Molecular FormulaC39H59N5O3
Molecular Weight645.93 g/mol
Exact Mass645.46
IUPAC Name4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[1-(2-hydroxyhexadecyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCCCCCCCCCCCCCC(O)CN1CCC(NC(=O)c2c[nH]c3c(-c4cc(C)ccc4OCC4CC4)ncnc23)CC1
InChIInChI=1S/C39H59N5O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-32(45)26-44-22-20-31(21-23-44)43-39(46)34-25-40-38-36(41-28-42-37(34)38)33-24-29(2)16-19-35(33)47-27-30-17-18-30/h16,19,24-25,28,30-32,40,45H,3-15,17-18,20-23,26-27H2,1-2H3,(H,43,46)
InChIKeyICAPEBLOMKIQAI-UHFFFAOYSA-N
XLogP8.37
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.93
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[1-(2-hydroxyhexadecyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[1-(2-hydroxyhexadecyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 158655139) is 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[1-(2-hydroxyhexadecyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[1-(2-hydroxyhexadecyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[1-(2-hydroxyhexadecyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CCCCCCCCCCCCCCC(O)CN1CCC(NC(=O)c2c[nH]c3c(-c4cc(C)ccc4OCC4CC4)ncnc23)CC1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[1-(2-hydroxyhexadecyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is ICAPEBLOMKIQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N5O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-32(45)26-44-22-20-31(21-23-44)43-39(46)34-25-40-38-36(41-28-42-37(34)38)33-24-29(2)16-19-35(33)47-27-30-17-18-30/h16,19,24-25,28,30-32,40,45H,3-15,17-18,20-23,26-27H2,1-2H3,(H,43,46).
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[1-(2-hydroxyhexadecyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[1-(2-hydroxyhexadecyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 645.93 g/mol, XLogP of 8.37, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[1-(2-hydroxyhexadecyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 158655139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).