4-(4-methylpiperidin-4-yl)oxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

C28H31N7O3 — CID 170609418

About 4-(4-methylpiperidin-4-yl)oxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

4-(4-methylpiperidin-4-yl)oxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (PubChem CID 170609418) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 4-(4-methylpiperidin-4-yl)oxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-methylpiperidin-4-yl)oxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
• PubChem CID: 170609418
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: 4-(4-methylpiperidin-4-yl)oxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
• SMILES: CC1(Oc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)CCNCC1
• InChI: InChI=1S/C28H31N7O3/c1-28(7-10-29-11-8-28)38-21-6-9-30-24(16-21)27(36)33-20-4-2-19(3-5-20)23-17-22-25(34-23)31-18-32-26(22)35-12-14-37-15-13-35/h2-6,9,16-18,29H,7-8,10-15H2,1H3,(H,33,36)(H,31,32,34)
• InChIKey: NSQQMOBRHZZTJL-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 117.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperidin-4-yl)oxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The IUPAC name of 4-(4-methylpiperidin-4-yl)oxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (CID 170609418) is 4-(4-methylpiperidin-4-yl)oxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-(4-methylpiperidin-4-yl)oxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The canonical SMILES for 4-(4-methylpiperidin-4-yl)oxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is CC1(Oc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)CCNCC1.

What is the InChIKey of 4-(4-methylpiperidin-4-yl)oxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The InChIKey is NSQQMOBRHZZTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-28(7-10-29-11-8-28)38-21-6-9-30-24(16-21)27(36)33-20-4-2-19(3-5-20)23-17-22-25(34-23)31-18-32-26(22)35-12-14-37-15-13-35/h2-6,9,16-18,29H,7-8,10-15H2,1H3,(H,33,36)(H,31,32,34).

What are the key properties of 4-(4-methylpiperidin-4-yl)oxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

4-(4-methylpiperidin-4-yl)oxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylpiperidin-4-yl)oxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 170609418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).