1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[(1R)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one

C29H38N4OS — CID 147533365

IUPAC1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[(1R)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
SMILESCc1cc(-c2ccnc(N[C@H](C)C3CCCCC3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C29H38N4OS/c1-19-17-23(24-15-16-30-28(33-24)32-20(2)22-9-7-6-8-10-22)12-11-21(19)13-14-25(34)26-18-31-27(35-26)29(3,4)5/h11-12,15-18,20,22H,6-10,13-14H2,1-5H3,(H,30,32,33)/t20-/m1/s1
InChIKeyFNMOSOJJGPTTKT-HXUWFJFHSA-N
MW490.72 g/mol
LogP7.40
Rot. Bonds8

About 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[(1R)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one

1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[(1R)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one (PubChem CID 147533365) has the molecular formula C29H38N4OS and a molecular weight of 490.72 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[(1R)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[(1R)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
PubChem CID147533365
Molecular FormulaC29H38N4OS
Molecular Weight490.72 g/mol
Exact Mass490.28
IUPAC Name1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[(1R)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
SMILESCc1cc(-c2ccnc(N[C@H](C)C3CCCCC3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C29H38N4OS/c1-19-17-23(24-15-16-30-28(33-24)32-20(2)22-9-7-6-8-10-22)12-11-21(19)13-14-25(34)26-18-31-27(35-26)29(3,4)5/h11-12,15-18,20,22H,6-10,13-14H2,1-5H3,(H,30,32,33)/t20-/m1/s1
InChIKeyFNMOSOJJGPTTKT-HXUWFJFHSA-N
XLogP7.40
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.72
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[(1R)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[(1R)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one?
The IUPAC name of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[(1R)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one (CID 147533365) is 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[(1R)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one.
What is the SMILES notation for 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[(1R)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one?
The canonical SMILES for 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[(1R)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one is Cc1cc(-c2ccnc(N[C@H](C)C3CCCCC3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[(1R)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one?
The InChIKey is FNMOSOJJGPTTKT-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H38N4OS/c1-19-17-23(24-15-16-30-28(33-24)32-20(2)22-9-7-6-8-10-22)12-11-21(19)13-14-25(34)26-18-31-27(35-26)29(3,4)5/h11-12,15-18,20,22H,6-10,13-14H2,1-5H3,(H,30,32,33)/t20-/m1/s1.
What are the key properties of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[(1R)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one?
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[(1R)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one has a molecular weight of 490.72 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[(1R)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one is sourced from PubChem (CID 147533365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).