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

C42H50F2N12O5 — CID 123801918

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

N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[7-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide (PubChem CID 123801918) has the molecular formula C42H50F2N12O5 and a molecular weight of 840.94 g/mol. Its IUPAC name is N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[7-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[7-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide
• PubChem CID: 123801918
• Molecular Formula: C42H50F2N12O5
• Molecular Weight: 840.94 g/mol
• Exact Mass: 840.40
• IUPAC Name: N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[7-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide
• SMILES: CC(C)Nc1cc(-n2c(C3CC(Nc4cc(-n5ccc6cncnc65)ncc4C(=O)NCC(F)C(C)(C)O)CCO3)cc3cncnc32)ncc1C(=O)NCC(F)C(C)(C)O
• InChI: InChI=1S/C42H50F2N12O5/c1-23(2)53-29-14-36(48-18-27(29)39(57)49-19-33(43)41(3,4)59)56-31(11-25-16-46-22-52-38(25)56)32-12-26(8-10-61-32)54-30-13-35(55-9-7-24-15-45-21-51-37(24)55)47-17-28(30)40(58)50-20-34(44)42(5,6)60/h7,9,11,13-18,21-23,26,32-34,59-60H,8,10,12,19-20H2,1-6H3,(H,47,54)(H,48,53)(H,49,57)(H,50,58)
• InChIKey: KHKGSFUZQFTULU-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 219.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.94
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[7-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide (CID 123801918) is N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[7-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide.

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

The canonical SMILES for N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[7-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide is CC(C)Nc1cc(-n2c(C3CC(Nc4cc(-n5ccc6cncnc65)ncc4C(=O)NCC(F)C(C)(C)O)CCO3)cc3cncnc32)ncc1C(=O)NCC(F)C(C)(C)O.

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

The InChIKey is KHKGSFUZQFTULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50F2N12O5/c1-23(2)53-29-14-36(48-18-27(29)39(57)49-19-33(43)41(3,4)59)56-31(11-25-16-46-22-52-38(25)56)32-12-26(8-10-61-32)54-30-13-35(55-9-7-24-15-45-21-51-37(24)55)47-17-28(30)40(58)50-20-34(44)42(5,6)60/h7,9,11,13-18,21-23,26,32-34,59-60H,8,10,12,19-20H2,1-6H3,(H,47,54)(H,48,53)(H,49,57)(H,50,58).

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

N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[7-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide has a molecular weight of 840.94 g/mol, XLogP of 4.77, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[7-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxan-4-yl]amino]-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide is sourced from PubChem (CID 123801918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).