2-[2-[6-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3-thiazol-5-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C25H28N8OS — CID 167058228

IUPAC2-[2-[6-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3-thiazol-5-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCOc1ccc(CN2C3CC2CN(c2ncc(-c4nc(C)cc(Nc5cc(C)[nH]n5)n4)s2)C3)cc1
InChIInChI=1S/C25H28N8OS/c1-15-8-22(28-23-9-16(2)30-31-23)29-24(27-15)21-11-26-25(35-21)32-13-18-10-19(14-32)33(18)12-17-4-6-20(34-3)7-5-17/h4-9,11,18-19H,10,12-14H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyTXMLDJJOTXFACR-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.16
Rot. Bonds7

About 2-[2-[6-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3-thiazol-5-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

2-[2-[6-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3-thiazol-5-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 167058228) has the molecular formula C25H28N8OS and a molecular weight of 488.62 g/mol. Its IUPAC name is 2-[2-[6-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3-thiazol-5-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-[6-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3-thiazol-5-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID167058228
Molecular FormulaC25H28N8OS
Molecular Weight488.62 g/mol
Exact Mass488.21
IUPAC Name2-[2-[6-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3-thiazol-5-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCOc1ccc(CN2C3CC2CN(c2ncc(-c4nc(C)cc(Nc5cc(C)[nH]n5)n4)s2)C3)cc1
InChIInChI=1S/C25H28N8OS/c1-15-8-22(28-23-9-16(2)30-31-23)29-24(27-15)21-11-26-25(35-21)32-13-18-10-19(14-32)33(18)12-17-4-6-20(34-3)7-5-17/h4-9,11,18-19H,10,12-14H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyTXMLDJJOTXFACR-UHFFFAOYSA-N
XLogP4.16
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-[6-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3-thiazol-5-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3-thiazol-5-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-[2-[6-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3-thiazol-5-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 167058228) is 2-[2-[6-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3-thiazol-5-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[2-[6-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3-thiazol-5-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[2-[6-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3-thiazol-5-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is COc1ccc(CN2C3CC2CN(c2ncc(-c4nc(C)cc(Nc5cc(C)[nH]n5)n4)s2)C3)cc1.
What is the InChIKey of 2-[2-[6-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3-thiazol-5-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is TXMLDJJOTXFACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8OS/c1-15-8-22(28-23-9-16(2)30-31-23)29-24(27-15)21-11-26-25(35-21)32-13-18-10-19(14-32)33(18)12-17-4-6-20(34-3)7-5-17/h4-9,11,18-19H,10,12-14H2,1-3H3,(H2,27,28,29,30,31).
What are the key properties of 2-[2-[6-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3-thiazol-5-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
2-[2-[6-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3-thiazol-5-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 488.62 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3-thiazol-5-yl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 167058228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).