N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C25H32N6O4 — CID 126680832

About N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide

N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 126680832) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• PubChem CID: 126680832
• Molecular Formula: C25H32N6O4
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.25
• IUPAC Name: N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• SMILES: COCCNC(=O)c1cc(N2CCC(C3=NCc4ncccc43)CC2)nc(OC[C@H]2CCCO2)n1
• InChI: InChI=1S/C25H32N6O4/c1-33-13-9-27-24(32)20-14-22(30-25(29-20)35-16-18-4-3-12-34-18)31-10-6-17(7-11-31)23-19-5-2-8-26-21(19)15-28-23/h2,5,8,14,17-18H,3-4,6-7,9-13,15-16H2,1H3,(H,27,32)/t18-/m1/s1
• InChIKey: UWRSJJMEXOCVTE-GOSISDBHSA-N
• XLogP: 2.02
• TPSA: 111.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
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)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The IUPAC name of N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 126680832) is N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The canonical SMILES for N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide is COCCNC(=O)c1cc(N2CCC(C3=NCc4ncccc43)CC2)nc(OC[C@H]2CCCO2)n1.

What is the InChIKey of N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The InChIKey is UWRSJJMEXOCVTE-GOSISDBHSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-33-13-9-27-24(32)20-14-22(30-25(29-20)35-16-18-4-3-12-34-18)31-10-6-17(7-11-31)23-19-5-2-8-26-21(19)15-28-23/h2,5,8,14,17-18H,3-4,6-7,9-13,15-16H2,1H3,(H,27,32)/t18-/m1/s1.

What are the key properties of N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 126680832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).