1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-(piperidin-4-ylidenemethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

C25H31F2N7O2 — CID 158449780

IUPAC1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-(piperidin-4-ylidenemethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CN(c1cc(Nc3cc(OC(F)F)ccn3)nc(C=C3CCNCC3)n1)C2
InChIInChI=1S/C25H31F2N7O2/c1-17(35)33-10-5-25(6-11-33)15-34(16-25)23-14-22(30-20-13-19(4-9-29-20)36-24(26)27)31-21(32-23)12-18-2-7-28-8-3-18/h4,9,12-14,24,28H,2-3,5-8,10-11,15-16H2,1H3,(H,29,30,31,32)
InChIKeyHDVKJYYBHHDILT-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.43
Rot. Bonds6

About 1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-(piperidin-4-ylidenemethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-(piperidin-4-ylidenemethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (PubChem CID 158449780) has the molecular formula C25H31F2N7O2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-(piperidin-4-ylidenemethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-(piperidin-4-ylidenemethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
PubChem CID158449780
Molecular FormulaC25H31F2N7O2
Molecular Weight499.57 g/mol
Exact Mass499.25
IUPAC Name1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-(piperidin-4-ylidenemethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CN(c1cc(Nc3cc(OC(F)F)ccn3)nc(C=C3CCNCC3)n1)C2
InChIInChI=1S/C25H31F2N7O2/c1-17(35)33-10-5-25(6-11-33)15-34(16-25)23-14-22(30-20-13-19(4-9-29-20)36-24(26)27)31-21(32-23)12-18-2-7-28-8-3-18/h4,9,12-14,24,28H,2-3,5-8,10-11,15-16H2,1H3,(H,29,30,31,32)
InChIKeyHDVKJYYBHHDILT-UHFFFAOYSA-N
XLogP3.43
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-(piperidin-4-ylidenemethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The IUPAC name of 1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-(piperidin-4-ylidenemethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (CID 158449780) is 1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-(piperidin-4-ylidenemethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.
What is the SMILES notation for 1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-(piperidin-4-ylidenemethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The canonical SMILES for 1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-(piperidin-4-ylidenemethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is CC(=O)N1CCC2(CC1)CN(c1cc(Nc3cc(OC(F)F)ccn3)nc(C=C3CCNCC3)n1)C2.
What is the InChIKey of 1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-(piperidin-4-ylidenemethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The InChIKey is HDVKJYYBHHDILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N7O2/c1-17(35)33-10-5-25(6-11-33)15-34(16-25)23-14-22(30-20-13-19(4-9-29-20)36-24(26)27)31-21(32-23)12-18-2-7-28-8-3-18/h4,9,12-14,24,28H,2-3,5-8,10-11,15-16H2,1H3,(H,29,30,31,32).
What are the key properties of 1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-(piperidin-4-ylidenemethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-(piperidin-4-ylidenemethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone has a molecular weight of 499.57 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-(piperidin-4-ylidenemethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is sourced from PubChem (CID 158449780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).