N-(2-methoxyethyl)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide

C26H34N6O5 — CID 121408975

About N-(2-methoxyethyl)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide

N-(2-methoxyethyl)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide (PubChem CID 121408975) has the molecular formula C26H34N6O5 and a molecular weight of 510.60 g/mol. Its IUPAC name is N-(2-methoxyethyl)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide
• PubChem CID: 121408975
• Molecular Formula: C26H34N6O5
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.26
• IUPAC Name: N-(2-methoxyethyl)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide
• SMILES: COCCNC(=O)c1cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)nc(OC[C@H]2CCCO2)n1
• InChI: InChI=1S/C26H34N6O5/c1-34-13-9-28-25(33)20-14-22(31-26(30-20)37-16-18-4-3-12-36-18)32-10-6-17(7-11-32)19-15-29-24-23(19)21(35-2)5-8-27-24/h5,8,14-15,17-18H,3-4,6-7,9-13,16H2,1-2H3,(H,27,29)(H,28,33)/t18-/m1/s1
• InChIKey: JNDQUCNMXDPSPQ-GOSISDBHSA-N
• XLogP: 2.68
• TPSA: 123.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide?

The IUPAC name of N-(2-methoxyethyl)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide (CID 121408975) is N-(2-methoxyethyl)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide.

What is the SMILES notation for N-(2-methoxyethyl)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide?

The canonical SMILES for N-(2-methoxyethyl)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide is COCCNC(=O)c1cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)nc(OC[C@H]2CCCO2)n1.

What is the InChIKey of N-(2-methoxyethyl)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide?

The InChIKey is JNDQUCNMXDPSPQ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H34N6O5/c1-34-13-9-28-25(33)20-14-22(31-26(30-20)37-16-18-4-3-12-36-18)32-10-6-17(7-11-32)19-15-29-24-23(19)21(35-2)5-8-27-24/h5,8,14-15,17-18H,3-4,6-7,9-13,16H2,1-2H3,(H,27,29)(H,28,33)/t18-/m1/s1.

What are the key properties of N-(2-methoxyethyl)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide?

N-(2-methoxyethyl)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide has a molecular weight of 510.60 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide is sourced from PubChem (CID 121408975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).