1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-hydroxyethanone

C26H32F2N8O4 — CID 160751447

IUPAC1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-hydroxyethanone
SMILESCC(C)(O)Cn1cc(-c2nc(Nc3cc(OC(F)F)ccn3)cc(N3CC4(CCN(C(=O)CO)CC4)C3)n2)cn1
InChIInChI=1S/C26H32F2N8O4/c1-25(2,39)14-36-12-17(11-30-36)23-32-20(31-19-9-18(3-6-29-19)40-24(27)28)10-21(33-23)35-15-26(16-35)4-7-34(8-5-26)22(38)13-37/h3,6,9-12,24,37,39H,4-5,7-8,13-16H2,1-2H3,(H,29,31,32,33)
InChIKeyRWWKWFUBHIJGTL-UHFFFAOYSA-N
MW558.59 g/mol
LogP2.27
Rot. Bonds9

About 1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-hydroxyethanone

1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-hydroxyethanone (PubChem CID 160751447) has the molecular formula C26H32F2N8O4 and a molecular weight of 558.59 g/mol. Its IUPAC name is 1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-hydroxyethanone
PubChem CID160751447
Molecular FormulaC26H32F2N8O4
Molecular Weight558.59 g/mol
Exact Mass558.25
IUPAC Name1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-hydroxyethanone
SMILESCC(C)(O)Cn1cc(-c2nc(Nc3cc(OC(F)F)ccn3)cc(N3CC4(CCN(C(=O)CO)CC4)C3)n2)cn1
InChIInChI=1S/C26H32F2N8O4/c1-25(2,39)14-36-12-17(11-30-36)23-32-20(31-19-9-18(3-6-29-19)40-24(27)28)10-21(33-23)35-15-26(16-35)4-7-34(8-5-26)22(38)13-37/h3,6,9-12,24,37,39H,4-5,7-8,13-16H2,1-2H3,(H,29,31,32,33)
InChIKeyRWWKWFUBHIJGTL-UHFFFAOYSA-N
XLogP2.27
TPSA141.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-hydroxyethanone?
The IUPAC name of 1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-hydroxyethanone (CID 160751447) is 1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-hydroxyethanone is CC(C)(O)Cn1cc(-c2nc(Nc3cc(OC(F)F)ccn3)cc(N3CC4(CCN(C(=O)CO)CC4)C3)n2)cn1.
What is the InChIKey of 1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-hydroxyethanone?
The InChIKey is RWWKWFUBHIJGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N8O4/c1-25(2,39)14-36-12-17(11-30-36)23-32-20(31-19-9-18(3-6-29-19)40-24(27)28)10-21(33-23)35-15-26(16-35)4-7-34(8-5-26)22(38)13-37/h3,6,9-12,24,37,39H,4-5,7-8,13-16H2,1-2H3,(H,29,31,32,33).
What are the key properties of 1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-hydroxyethanone?
1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-hydroxyethanone has a molecular weight of 558.59 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-hydroxyethanone is sourced from PubChem (CID 160751447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).