4-[(3-aminopiperidin-1-yl)methyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

C28H31FN8O2 — CID 164539082

About 4-[(3-aminopiperidin-1-yl)methyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

4-[(3-aminopiperidin-1-yl)methyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (PubChem CID 164539082) has the molecular formula C28H31FN8O2 and a molecular weight of 530.61 g/mol. Its IUPAC name is 4-[(3-aminopiperidin-1-yl)methyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-aminopiperidin-1-yl)methyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
• PubChem CID: 164539082
• Molecular Formula: C28H31FN8O2
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.26
• IUPAC Name: 4-[(3-aminopiperidin-1-yl)methyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
• SMILES: NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)c(F)c3)c2)C1
• InChI: InChI=1S/C28H31FN8O2/c29-23-13-20(34-28(38)25-12-18(5-6-31-25)15-36-7-1-2-19(30)16-36)3-4-21(23)24-14-22-26(35-24)32-17-33-27(22)37-8-10-39-11-9-37/h3-6,12-14,17,19H,1-2,7-11,15-16,30H2,(H,34,38)(H,32,33,35)
• InChIKey: JLFATFRPWYIUOT-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 125.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminopiperidin-1-yl)methyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The IUPAC name of 4-[(3-aminopiperidin-1-yl)methyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (CID 164539082) is 4-[(3-aminopiperidin-1-yl)methyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[(3-aminopiperidin-1-yl)methyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The canonical SMILES for 4-[(3-aminopiperidin-1-yl)methyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)c(F)c3)c2)C1.

What is the InChIKey of 4-[(3-aminopiperidin-1-yl)methyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The InChIKey is JLFATFRPWYIUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2/c29-23-13-20(34-28(38)25-12-18(5-6-31-25)15-36-7-1-2-19(30)16-36)3-4-21(23)24-14-22-26(35-24)32-17-33-27(22)37-8-10-39-11-9-37/h3-6,12-14,17,19H,1-2,7-11,15-16,30H2,(H,34,38)(H,32,33,35).

What are the key properties of 4-[(3-aminopiperidin-1-yl)methyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

4-[(3-aminopiperidin-1-yl)methyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 530.61 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-aminopiperidin-1-yl)methyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 164539082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).