[(6S)-6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone

C22H22ClN5OS — CID 71603191

IUPAC[(6S)-6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CC3(CC3)C[C@H]2CNc2ncc(Cl)cn2)c(-c2ccccc2)s1
InChIInChI=1S/C22H22ClN5OS/c1-14-27-18(19(30-14)15-5-3-2-4-6-15)20(29)28-13-22(7-8-22)9-17(28)12-26-21-24-10-16(23)11-25-21/h2-6,10-11,17H,7-9,12-13H2,1H3,(H,24,25,26)/t17-/m0/s1
InChIKeyOYDUYKYTGSXERQ-KRWDZBQOSA-N
MW439.97 g/mol
LogP4.67
Rot. Bonds5

About [(6S)-6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone

[(6S)-6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 71603191) has the molecular formula C22H22ClN5OS and a molecular weight of 439.97 g/mol. Its IUPAC name is [(6S)-6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(6S)-6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID71603191
Molecular FormulaC22H22ClN5OS
Molecular Weight439.97 g/mol
Exact Mass439.12
IUPAC Name[(6S)-6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CC3(CC3)C[C@H]2CNc2ncc(Cl)cn2)c(-c2ccccc2)s1
InChIInChI=1S/C22H22ClN5OS/c1-14-27-18(19(30-14)15-5-3-2-4-6-15)20(29)28-13-22(7-8-22)9-17(28)12-26-21-24-10-16(23)11-25-21/h2-6,10-11,17H,7-9,12-13H2,1H3,(H,24,25,26)/t17-/m0/s1
InChIKeyOYDUYKYTGSXERQ-KRWDZBQOSA-N
XLogP4.67
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(6S)-6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S)-6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(6S)-6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (CID 71603191) is [(6S)-6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(6S)-6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(6S)-6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CC3(CC3)C[C@H]2CNc2ncc(Cl)cn2)c(-c2ccccc2)s1.
What is the InChIKey of [(6S)-6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is OYDUYKYTGSXERQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22ClN5OS/c1-14-27-18(19(30-14)15-5-3-2-4-6-15)20(29)28-13-22(7-8-22)9-17(28)12-26-21-24-10-16(23)11-25-21/h2-6,10-11,17H,7-9,12-13H2,1H3,(H,24,25,26)/t17-/m0/s1.
What are the key properties of [(6S)-6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
[(6S)-6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 439.97 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-[[(5-chloropyrimidin-2-yl)amino]methyl]-5-azaspiro[2.4]heptan-5-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 71603191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).