4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[4-(2-methoxyethylcarbamoyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C28H35N5O5 — CID 66865923

IUPAC4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[4-(2-methoxyethylcarbamoyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOCCNC(=O)C1CCC(NC(=O)c2c[nH]c3c(-c4ccc(OC)cc4OCC4CC4)ncnc23)CC1
InChIInChI=1S/C28H35N5O5/c1-36-12-11-29-27(34)18-5-7-19(8-6-18)33-28(35)22-14-30-26-24(31-16-32-25(22)26)21-10-9-20(37-2)13-23(21)38-15-17-3-4-17/h9-10,13-14,16-19,30H,3-8,11-12,15H2,1-2H3,(H,29,34)(H,33,35)
InChIKeyDPZZEYWVQYZLSC-UHFFFAOYSA-N
MW521.62 g/mol
LogP3.47
Rot. Bonds11

About 4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[4-(2-methoxyethylcarbamoyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[4-(2-methoxyethylcarbamoyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 66865923) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[4-(2-methoxyethylcarbamoyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[4-(2-methoxyethylcarbamoyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID66865923
Molecular FormulaC28H35N5O5
Molecular Weight521.62 g/mol
Exact Mass521.26
IUPAC Name4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[4-(2-methoxyethylcarbamoyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOCCNC(=O)C1CCC(NC(=O)c2c[nH]c3c(-c4ccc(OC)cc4OCC4CC4)ncnc23)CC1
InChIInChI=1S/C28H35N5O5/c1-36-12-11-29-27(34)18-5-7-19(8-6-18)33-28(35)22-14-30-26-24(31-16-32-25(22)26)21-10-9-20(37-2)13-23(21)38-15-17-3-4-17/h9-10,13-14,16-19,30H,3-8,11-12,15H2,1-2H3,(H,29,34)(H,33,35)
InChIKeyDPZZEYWVQYZLSC-UHFFFAOYSA-N
XLogP3.47
TPSA127.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-4-methoxyphenyl]-N-[4-(2-methoxyethylcarbamoyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[4-(2-methoxyethylcarbamoyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 66865923) is 4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[4-(2-methoxyethylcarbamoyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[4-(2-methoxyethylcarbamoyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[4-(2-methoxyethylcarbamoyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COCCNC(=O)C1CCC(NC(=O)c2c[nH]c3c(-c4ccc(OC)cc4OCC4CC4)ncnc23)CC1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[4-(2-methoxyethylcarbamoyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is DPZZEYWVQYZLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-36-12-11-29-27(34)18-5-7-19(8-6-18)33-28(35)22-14-30-26-24(31-16-32-25(22)26)21-10-9-20(37-2)13-23(21)38-15-17-3-4-17/h9-10,13-14,16-19,30H,3-8,11-12,15H2,1-2H3,(H,29,34)(H,33,35).
What are the key properties of 4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[4-(2-methoxyethylcarbamoyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[4-(2-methoxyethylcarbamoyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 521.62 g/mol, XLogP of 3.47, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[4-(2-methoxyethylcarbamoyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 66865923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).