4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C27H33N5O6 — CID 67957946

About 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67957946) has the molecular formula C27H33N5O6 and a molecular weight of 523.59 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67957946
• Molecular Formula: C27H33N5O6
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.24
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: COc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@H]4CCN(C(=O)[C@H](C)O)C[C@@H]4O)c(C)[nH]c23)c1
• InChI: InChI=1S/C27H33N5O6/c1-14-22(26(35)31-19-8-9-32(11-20(19)34)27(36)15(2)33)24-25(30-14)23(28-13-29-24)18-10-17(37-3)6-7-21(18)38-12-16-4-5-16/h6-7,10,13,15-16,19-20,30,33-34H,4-5,8-9,11-12H2,1-3H3,(H,31,35)/t15-,19-,20-/m0/s1
• InChIKey: PMALEUVBQBEHBO-YSSFQJQWSA-N
• XLogP: 1.80
• TPSA: 149.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67957946) is 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@H]4CCN(C(=O)[C@H](C)O)C[C@@H]4O)c(C)[nH]c23)c1.

What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is PMALEUVBQBEHBO-YSSFQJQWSA-N. The full InChI is InChI=1S/C27H33N5O6/c1-14-22(26(35)31-19-8-9-32(11-20(19)34)27(36)15(2)33)24-25(30-14)23(28-13-29-24)18-10-17(37-3)6-7-21(18)38-12-16-4-5-16/h6-7,10,13,15-16,19-20,30,33-34H,4-5,8-9,11-12H2,1-3H3,(H,31,35)/t15-,19-,20-/m0/s1.

What are the key properties of 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 1.80, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-N-[(3S,4S)-3-hydroxy-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).