3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N-methyl-N-(oxan-3-ylmethyl)benzamide

C32H38N8O2S — CID 171430501

IUPAC3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N-methyl-N-(oxan-3-ylmethyl)benzamide
SMILESCCN1C[C@@H]2C[C@H]1CN2c1nc(C)cc(Nc2cc3nc(-c4cccc(C(=O)N(C)CC5CCCOC5)c4)sc3cn2)n1
InChIInChI=1S/C32H38N8O2S/c1-4-39-17-25-13-24(39)18-40(25)32-34-20(2)11-29(37-32)36-28-14-26-27(15-33-28)43-30(35-26)22-8-5-9-23(12-22)31(41)38(3)16-21-7-6-10-42-19-21/h5,8-9,11-12,14-15,21,24-25H,4,6-7,10,13,16-19H2,1-3H3,(H,33,34,36,37)/t21?,24-,25-/m0/s1
InChIKeyVFJAUXMRORZFMR-MHKYCTGGSA-N
MW598.78 g/mol
LogP4.98
Rot. Bonds8

About 3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N-methyl-N-(oxan-3-ylmethyl)benzamide

3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N-methyl-N-(oxan-3-ylmethyl)benzamide (PubChem CID 171430501) has the molecular formula C32H38N8O2S and a molecular weight of 598.78 g/mol. Its IUPAC name is 3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N-methyl-N-(oxan-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N-methyl-N-(oxan-3-ylmethyl)benzamide
PubChem CID171430501
Molecular FormulaC32H38N8O2S
Molecular Weight598.78 g/mol
Exact Mass598.28
IUPAC Name3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N-methyl-N-(oxan-3-ylmethyl)benzamide
SMILESCCN1C[C@@H]2C[C@H]1CN2c1nc(C)cc(Nc2cc3nc(-c4cccc(C(=O)N(C)CC5CCCOC5)c4)sc3cn2)n1
InChIInChI=1S/C32H38N8O2S/c1-4-39-17-25-13-24(39)18-40(25)32-34-20(2)11-29(37-32)36-28-14-26-27(15-33-28)43-30(35-26)22-8-5-9-23(12-22)31(41)38(3)16-21-7-6-10-42-19-21/h5,8-9,11-12,14-15,21,24-25H,4,6-7,10,13,16-19H2,1-3H3,(H,33,34,36,37)/t21?,24-,25-/m0/s1
InChIKeyVFJAUXMRORZFMR-MHKYCTGGSA-N
XLogP4.98
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.78
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N-methyl-N-(oxan-3-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N-methyl-N-(oxan-3-ylmethyl)benzamide?
The IUPAC name of 3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N-methyl-N-(oxan-3-ylmethyl)benzamide (CID 171430501) is 3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N-methyl-N-(oxan-3-ylmethyl)benzamide.
What is the SMILES notation for 3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N-methyl-N-(oxan-3-ylmethyl)benzamide?
The canonical SMILES for 3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N-methyl-N-(oxan-3-ylmethyl)benzamide is CCN1C[C@@H]2C[C@H]1CN2c1nc(C)cc(Nc2cc3nc(-c4cccc(C(=O)N(C)CC5CCCOC5)c4)sc3cn2)n1.
What is the InChIKey of 3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N-methyl-N-(oxan-3-ylmethyl)benzamide?
The InChIKey is VFJAUXMRORZFMR-MHKYCTGGSA-N. The full InChI is InChI=1S/C32H38N8O2S/c1-4-39-17-25-13-24(39)18-40(25)32-34-20(2)11-29(37-32)36-28-14-26-27(15-33-28)43-30(35-26)22-8-5-9-23(12-22)31(41)38(3)16-21-7-6-10-42-19-21/h5,8-9,11-12,14-15,21,24-25H,4,6-7,10,13,16-19H2,1-3H3,(H,33,34,36,37)/t21?,24-,25-/m0/s1.
What are the key properties of 3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N-methyl-N-(oxan-3-ylmethyl)benzamide?
3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N-methyl-N-(oxan-3-ylmethyl)benzamide has a molecular weight of 598.78 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N-methyl-N-(oxan-3-ylmethyl)benzamide is sourced from PubChem (CID 171430501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).