[8-[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone

C24H30F2N6O — CID 127046613

IUPAC[8-[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone
SMILESO=C(C1CCCN1)N1CCC2(CCN(c3nccc(NCc4ccc(F)cc4F)n3)CC2)C1
InChIInChI=1S/C24H30F2N6O/c25-18-4-3-17(19(26)14-18)15-29-21-5-10-28-23(30-21)31-11-6-24(7-12-31)8-13-32(16-24)22(33)20-2-1-9-27-20/h3-5,10,14,20,27H,1-2,6-9,11-13,15-16H2,(H,28,29,30)
InChIKeyCMJACRNBDGXILO-UHFFFAOYSA-N
MW456.54 g/mol
LogP2.94
Rot. Bonds5

About [8-[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone

[8-[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone (PubChem CID 127046613) has the molecular formula C24H30F2N6O and a molecular weight of 456.54 g/mol. Its IUPAC name is [8-[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name[8-[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone
PubChem CID127046613
Molecular FormulaC24H30F2N6O
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Name[8-[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone
SMILESO=C(C1CCCN1)N1CCC2(CCN(c3nccc(NCc4ccc(F)cc4F)n3)CC2)C1
InChIInChI=1S/C24H30F2N6O/c25-18-4-3-17(19(26)14-18)15-29-21-5-10-28-23(30-21)31-11-6-24(7-12-31)8-13-32(16-24)22(33)20-2-1-9-27-20/h3-5,10,14,20,27H,1-2,6-9,11-13,15-16H2,(H,28,29,30)
InChIKeyCMJACRNBDGXILO-UHFFFAOYSA-N
XLogP2.94
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone?
The IUPAC name of [8-[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone (CID 127046613) is [8-[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone.
What is the SMILES notation for [8-[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone?
The canonical SMILES for [8-[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone is O=C(C1CCCN1)N1CCC2(CCN(c3nccc(NCc4ccc(F)cc4F)n3)CC2)C1.
What is the InChIKey of [8-[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone?
The InChIKey is CMJACRNBDGXILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N6O/c25-18-4-3-17(19(26)14-18)15-29-21-5-10-28-23(30-21)31-11-6-24(7-12-31)8-13-32(16-24)22(33)20-2-1-9-27-20/h3-5,10,14,20,27H,1-2,6-9,11-13,15-16H2,(H,28,29,30).
What are the key properties of [8-[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone?
[8-[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone has a molecular weight of 456.54 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 127046613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).