N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[6-[4-[[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide

C43H53FN12O6 — CID 144881645

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[6-[4-[[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[6-[4-[[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide (PubChem CID 144881645) has the molecular formula C43H53FN12O6 and a molecular weight of 852.97 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[6-[4-[[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[6-[4-[[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide
• PubChem CID: 144881645
• Molecular Formula: C43H53FN12O6
• Molecular Weight: 852.97 g/mol
• Exact Mass: 852.42
• IUPAC Name: N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[6-[4-[[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)CCNC(=O)c1cnc(-n2ccc3cncnc32)cc1NC1CCOC(c2cc3cncnc3n2-c2cc(NCC(C)(C)O)c(C(=O)NC[C@@H](F)C(C)(C)O)cn2)C1
• InChI: InChI=1S/C43H53FN12O6/c1-41(2,59)9-10-47-39(57)29-20-48-35(55-11-7-25-17-45-23-52-37(25)55)16-31(29)54-27-8-12-62-33(14-27)32-13-26-18-46-24-53-38(26)56(32)36-15-30(51-22-42(3,4)60)28(19-49-36)40(58)50-21-34(44)43(5,6)61/h7,11,13,15-20,23-24,27,33-34,59-61H,8-10,12,14,21-22H2,1-6H3,(H,47,57)(H,48,54)(H,49,51)(H,50,58)/t27?,33?,34-/m1/s1
• InChIKey: YAMIJPSXXURIFN-WRPALDRWSA-N
• XLogP: 4.19
• TPSA: 239.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.97
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[6-[4-[[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide?

The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[6-[4-[[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide (CID 144881645) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[6-[4-[[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide.

What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[6-[4-[[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide?

The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[6-[4-[[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide is CC(C)(O)CCNC(=O)c1cnc(-n2ccc3cncnc32)cc1NC1CCOC(c2cc3cncnc3n2-c2cc(NCC(C)(C)O)c(C(=O)NC[C@@H](F)C(C)(C)O)cn2)C1.

What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[6-[4-[[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide?

The InChIKey is YAMIJPSXXURIFN-WRPALDRWSA-N. The full InChI is InChI=1S/C43H53FN12O6/c1-41(2,59)9-10-47-39(57)29-20-48-35(55-11-7-25-17-45-23-52-37(25)55)16-31(29)54-27-8-12-62-33(14-27)32-13-26-18-46-24-53-38(26)56(32)36-15-30(51-22-42(3,4)60)28(19-49-36)40(58)50-21-34(44)43(5,6)61/h7,11,13,15-20,23-24,27,33-34,59-61H,8-10,12,14,21-22H2,1-6H3,(H,47,57)(H,48,54)(H,49,51)(H,50,58)/t27?,33?,34-/m1/s1.

What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[6-[4-[[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide?

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[6-[4-[[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide has a molecular weight of 852.97 g/mol, XLogP of 4.19, 16 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[6-[4-[[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-pyrrolo[2,3-d]pyrimidin-7-yl-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 144881645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).