1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol

C22H22F3N7O — CID 126537761

IUPAC1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNCc1c[nH]c2nc(-c3cccc(C(F)F)n3)nc(Nc3ccncc3F)c12
InChIInChI=1S/C22H22F3N7O/c1-22(2,33)11-27-8-12-9-28-20-17(12)21(30-14-6-7-26-10-13(14)23)32-19(31-20)16-5-3-4-15(29-16)18(24)25/h3-7,9-10,18,27,33H,8,11H2,1-2H3,(H2,26,28,30,31,32)
InChIKeyLLHMGMKHUFVTGW-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.10
Rot. Bonds8

About 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol

1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol (PubChem CID 126537761) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol
PubChem CID126537761
Molecular FormulaC22H22F3N7O
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNCc1c[nH]c2nc(-c3cccc(C(F)F)n3)nc(Nc3ccncc3F)c12
InChIInChI=1S/C22H22F3N7O/c1-22(2,33)11-27-8-12-9-28-20-17(12)21(30-14-6-7-26-10-13(14)23)32-19(31-20)16-5-3-4-15(29-16)18(24)25/h3-7,9-10,18,27,33H,8,11H2,1-2H3,(H2,26,28,30,31,32)
InChIKeyLLHMGMKHUFVTGW-UHFFFAOYSA-N
XLogP4.10
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol (CID 126537761) is 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol is CC(C)(O)CNCc1c[nH]c2nc(-c3cccc(C(F)F)n3)nc(Nc3ccncc3F)c12.
What is the InChIKey of 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol?
The InChIKey is LLHMGMKHUFVTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O/c1-22(2,33)11-27-8-12-9-28-20-17(12)21(30-14-6-7-26-10-13(14)23)32-19(31-20)16-5-3-4-15(29-16)18(24)25/h3-7,9-10,18,27,33H,8,11H2,1-2H3,(H2,26,28,30,31,32).
What are the key properties of 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol?
1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol has a molecular weight of 457.46 g/mol, XLogP of 4.10, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 126537761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).