N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-(2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyridine-3-carboxamide

C24H32FN7O2 — CID 144881647

About N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-(2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyridine-3-carboxamide

N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-(2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyridine-3-carboxamide (PubChem CID 144881647) has the molecular formula C24H32FN7O2 and a molecular weight of 469.57 g/mol. Its IUPAC name is N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-(2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-(2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyridine-3-carboxamide
• PubChem CID: 144881647
• Molecular Formula: C24H32FN7O2
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.26
• IUPAC Name: N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-(2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyridine-3-carboxamide
• SMILES: CC(C)Nc1cc(-n2ccc3cnc(N4CCCC4)nc32)ncc1C(=O)NCC(F)C(C)(C)O
• InChI: InChI=1S/C24H32FN7O2/c1-15(2)29-18-11-20(26-13-17(18)22(33)27-14-19(25)24(3,4)34)32-10-7-16-12-28-23(30-21(16)32)31-8-5-6-9-31/h7,10-13,15,19,34H,5-6,8-9,14H2,1-4H3,(H,26,29)(H,27,33)
• InChIKey: XTRVNJVFQDBPGC-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 108.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-(2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyridine-3-carboxamide?

The IUPAC name of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-(2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyridine-3-carboxamide (CID 144881647) is N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-(2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-(2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyridine-3-carboxamide?

The canonical SMILES for N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-(2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyridine-3-carboxamide is CC(C)Nc1cc(-n2ccc3cnc(N4CCCC4)nc32)ncc1C(=O)NCC(F)C(C)(C)O.

What is the InChIKey of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-(2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyridine-3-carboxamide?

The InChIKey is XTRVNJVFQDBPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN7O2/c1-15(2)29-18-11-20(26-13-17(18)22(33)27-14-19(25)24(3,4)34)32-10-7-16-12-28-23(30-21(16)32)31-8-5-6-9-31/h7,10-13,15,19,34H,5-6,8-9,14H2,1-4H3,(H,26,29)(H,27,33).

What are the key properties of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-(2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyridine-3-carboxamide?

N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-(2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyridine-3-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-(2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyridine-3-carboxamide is sourced from PubChem (CID 144881647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).