[4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-1-ylmethanone

C26H30N6O3 — CID 137400114

About [4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-1-ylmethanone

[4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-1-ylmethanone (PubChem CID 137400114) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is [4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-1-ylmethanone
• PubChem CID: 137400114
• Molecular Formula: C26H30N6O3
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.24
• IUPAC Name: [4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-1-ylmethanone
• SMILES: COc1cc(C(=O)N2CCCCC2)ccc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CN3)n1
• InChI: InChI=1S/C26H30N6O3/c1-26(16-33)15-29-23-19(26)12-18(14-28-23)20-8-9-27-25(30-20)31-21-7-6-17(13-22(21)35-2)24(34)32-10-4-3-5-11-32/h6-9,12-14,33H,3-5,10-11,15-16H2,1-2H3,(H,28,29)(H,27,30,31)
• InChIKey: KWPOJZBKORXNAI-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-1-ylmethanone?

The IUPAC name of [4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-1-ylmethanone (CID 137400114) is [4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-1-ylmethanone.

What is the SMILES notation for [4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-1-ylmethanone?

The canonical SMILES for [4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-1-ylmethanone is COc1cc(C(=O)N2CCCCC2)ccc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CN3)n1.

What is the InChIKey of [4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-1-ylmethanone?

The InChIKey is KWPOJZBKORXNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-26(16-33)15-29-23-19(26)12-18(14-28-23)20-8-9-27-25(30-20)31-21-7-6-17(13-22(21)35-2)24(34)32-10-4-3-5-11-32/h6-9,12-14,33H,3-5,10-11,15-16H2,1-2H3,(H,28,29)(H,27,30,31).

What are the key properties of [4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-1-ylmethanone?

[4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-1-ylmethanone has a molecular weight of 474.57 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 137400114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).