1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]phenyl]propan-1-one

C27H29N5OS — CID 147176687

IUPAC1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]phenyl]propan-1-one
SMILESCc1cc(-c2ccnc(NCc3ccncc3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C27H29N5OS/c1-18-15-21(22-11-14-29-26(32-22)31-16-19-9-12-28-13-10-19)6-5-20(18)7-8-23(33)24-17-30-25(34-24)27(2,3)4/h5-6,9-15,17H,7-8,16H2,1-4H3,(H,29,31,32)
InChIKeyBYTZIBOAVSDWOF-UHFFFAOYSA-N
MW471.63 g/mol
LogP6.03
Rot. Bonds8

About 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]phenyl]propan-1-one

1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]phenyl]propan-1-one (PubChem CID 147176687) has the molecular formula C27H29N5OS and a molecular weight of 471.63 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]phenyl]propan-1-one
PubChem CID147176687
Molecular FormulaC27H29N5OS
Molecular Weight471.63 g/mol
Exact Mass471.21
IUPAC Name1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]phenyl]propan-1-one
SMILESCc1cc(-c2ccnc(NCc3ccncc3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C27H29N5OS/c1-18-15-21(22-11-14-29-26(32-22)31-16-19-9-12-28-13-10-19)6-5-20(18)7-8-23(33)24-17-30-25(34-24)27(2,3)4/h5-6,9-15,17H,7-8,16H2,1-4H3,(H,29,31,32)
InChIKeyBYTZIBOAVSDWOF-UHFFFAOYSA-N
XLogP6.03
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]phenyl]propan-1-one?
The IUPAC name of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]phenyl]propan-1-one (CID 147176687) is 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]phenyl]propan-1-one?
The canonical SMILES for 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]phenyl]propan-1-one is Cc1cc(-c2ccnc(NCc3ccncc3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]phenyl]propan-1-one?
The InChIKey is BYTZIBOAVSDWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5OS/c1-18-15-21(22-11-14-29-26(32-22)31-16-19-9-12-28-13-10-19)6-5-20(18)7-8-23(33)24-17-30-25(34-24)27(2,3)4/h5-6,9-15,17H,7-8,16H2,1-4H3,(H,29,31,32).
What are the key properties of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]phenyl]propan-1-one?
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]phenyl]propan-1-one has a molecular weight of 471.63 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]phenyl]propan-1-one is sourced from PubChem (CID 147176687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).