2-[(2S)-1-[4-methoxy-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]pyrimidin-2-yl]pyrrolidin-2-yl]ethanol

C26H29N7O3 — CID 146460917

About 2-[(2S)-1-[4-methoxy-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]pyrimidin-2-yl]pyrrolidin-2-yl]ethanol

2-[(2S)-1-[4-methoxy-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]pyrimidin-2-yl]pyrrolidin-2-yl]ethanol (PubChem CID 146460917) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[(2S)-1-[4-methoxy-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]pyrimidin-2-yl]pyrrolidin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2S)-1-[4-methoxy-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]pyrimidin-2-yl]pyrrolidin-2-yl]ethanol
• PubChem CID: 146460917
• Molecular Formula: C26H29N7O3
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.23
• IUPAC Name: 2-[(2S)-1-[4-methoxy-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]pyrimidin-2-yl]pyrrolidin-2-yl]ethanol
• SMILES: COc1nc(N2CCC[C@H]2CCO)ncc1-c1ccc(Oc2ccnc(-c3cnn(C)c3)c2)c(C)n1
• InChI: InChI=1S/C26H29N7O3/c1-17-24(36-20-8-10-27-23(13-20)18-14-29-32(2)16-18)7-6-22(30-17)21-15-28-26(31-25(21)35-3)33-11-4-5-19(33)9-12-34/h6-8,10,13-16,19,34H,4-5,9,11-12H2,1-3H3/t19-/m0/s1
• InChIKey: VDUGWJJJYHVNSM-IBGZPJMESA-N
• XLogP: 3.79
• TPSA: 111.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-methoxy-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]pyrimidin-2-yl]pyrrolidin-2-yl]ethanol?

The IUPAC name of 2-[(2S)-1-[4-methoxy-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]pyrimidin-2-yl]pyrrolidin-2-yl]ethanol (CID 146460917) is 2-[(2S)-1-[4-methoxy-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]pyrimidin-2-yl]pyrrolidin-2-yl]ethanol.

What is the SMILES notation for 2-[(2S)-1-[4-methoxy-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]pyrimidin-2-yl]pyrrolidin-2-yl]ethanol?

The canonical SMILES for 2-[(2S)-1-[4-methoxy-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]pyrimidin-2-yl]pyrrolidin-2-yl]ethanol is COc1nc(N2CCC[C@H]2CCO)ncc1-c1ccc(Oc2ccnc(-c3cnn(C)c3)c2)c(C)n1.

What is the InChIKey of 2-[(2S)-1-[4-methoxy-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]pyrimidin-2-yl]pyrrolidin-2-yl]ethanol?

The InChIKey is VDUGWJJJYHVNSM-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29N7O3/c1-17-24(36-20-8-10-27-23(13-20)18-14-29-32(2)16-18)7-6-22(30-17)21-15-28-26(31-25(21)35-3)33-11-4-5-19(33)9-12-34/h6-8,10,13-16,19,34H,4-5,9,11-12H2,1-3H3/t19-/m0/s1.

What are the key properties of 2-[(2S)-1-[4-methoxy-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]pyrimidin-2-yl]pyrrolidin-2-yl]ethanol?

2-[(2S)-1-[4-methoxy-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]pyrimidin-2-yl]pyrrolidin-2-yl]ethanol has a molecular weight of 487.56 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[4-methoxy-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]pyrimidin-2-yl]pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 146460917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).