N-[4-[[4-[2-[6-(2-azaspiro[3.3]heptan-2-yl)-5-chloro-3-pyridinyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C26H30ClN5O3S — CID 166044825

IUPACN-[4-[[4-[2-[6-(2-azaspiro[3.3]heptan-2-yl)-5-chloro-3-pyridinyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cnc(N2CC3(CCC3)C2)c(Cl)c1
InChIInChI=1S/C26H30ClN5O3S/c1-25(2,19-13-22(27)23(29-14-19)32-16-26(17-32)10-4-11-26)18-5-7-21(8-6-18)35-15-20-9-12-28-24(30-20)31-36(3,33)34/h5-9,12-14H,4,10-11,15-17H2,1-3H3,(H,28,30,31)
InChIKeyKTOMAKYHWSAALK-UHFFFAOYSA-N
MW528.08 g/mol
LogP4.79
Rot. Bonds8

About N-[4-[[4-[2-[6-(2-azaspiro[3.3]heptan-2-yl)-5-chloro-3-pyridinyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-[2-[6-(2-azaspiro[3.3]heptan-2-yl)-5-chloro-3-pyridinyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 166044825) has the molecular formula C26H30ClN5O3S and a molecular weight of 528.08 g/mol. Its IUPAC name is N-[4-[[4-[2-[6-(2-azaspiro[3.3]heptan-2-yl)-5-chloro-3-pyridinyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[6-(2-azaspiro[3.3]heptan-2-yl)-5-chloro-3-pyridinyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID166044825
Molecular FormulaC26H30ClN5O3S
Molecular Weight528.08 g/mol
Exact Mass527.18
IUPAC NameN-[4-[[4-[2-[6-(2-azaspiro[3.3]heptan-2-yl)-5-chloro-3-pyridinyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cnc(N2CC3(CCC3)C2)c(Cl)c1
InChIInChI=1S/C26H30ClN5O3S/c1-25(2,19-13-22(27)23(29-14-19)32-16-26(17-32)10-4-11-26)18-5-7-21(8-6-18)35-15-20-9-12-28-24(30-20)31-36(3,33)34/h5-9,12-14H,4,10-11,15-17H2,1-3H3,(H,28,30,31)
InChIKeyKTOMAKYHWSAALK-UHFFFAOYSA-N
XLogP4.79
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.08
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[[4-[2-[6-(2-azaspiro[3.3]heptan-2-yl)-5-chloro-3-pyridinyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[6-(2-azaspiro[3.3]heptan-2-yl)-5-chloro-3-pyridinyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-[6-(2-azaspiro[3.3]heptan-2-yl)-5-chloro-3-pyridinyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 166044825) is N-[4-[[4-[2-[6-(2-azaspiro[3.3]heptan-2-yl)-5-chloro-3-pyridinyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[6-(2-azaspiro[3.3]heptan-2-yl)-5-chloro-3-pyridinyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[6-(2-azaspiro[3.3]heptan-2-yl)-5-chloro-3-pyridinyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cnc(N2CC3(CCC3)C2)c(Cl)c1.
What is the InChIKey of N-[4-[[4-[2-[6-(2-azaspiro[3.3]heptan-2-yl)-5-chloro-3-pyridinyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is KTOMAKYHWSAALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3S/c1-25(2,19-13-22(27)23(29-14-19)32-16-26(17-32)10-4-11-26)18-5-7-21(8-6-18)35-15-20-9-12-28-24(30-20)31-36(3,33)34/h5-9,12-14H,4,10-11,15-17H2,1-3H3,(H,28,30,31).
What are the key properties of N-[4-[[4-[2-[6-(2-azaspiro[3.3]heptan-2-yl)-5-chloro-3-pyridinyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[2-[6-(2-azaspiro[3.3]heptan-2-yl)-5-chloro-3-pyridinyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 528.08 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[6-(2-azaspiro[3.3]heptan-2-yl)-5-chloro-3-pyridinyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 166044825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).