[3-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C22H24BrN5OS — CID 66882139

IUPAC[3-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCC(Nc3ncc(Br)cn3)C2)c(-c2ccc(C)c(C)c2)s1
InChIInChI=1S/C22H24BrN5OS/c1-13-6-7-16(9-14(13)2)20-19(26-15(3)30-20)21(29)28-8-4-5-18(12-28)27-22-24-10-17(23)11-25-22/h6-7,9-11,18H,4-5,8,12H2,1-3H3,(H,24,25,27)
InChIKeyPICXFYQYKLOPNB-UHFFFAOYSA-N
MW486.44 g/mol
LogP5.00
Rot. Bonds4

About [3-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[3-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 66882139) has the molecular formula C22H24BrN5OS and a molecular weight of 486.44 g/mol. Its IUPAC name is [3-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[3-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID66882139
Molecular FormulaC22H24BrN5OS
Molecular Weight486.44 g/mol
Exact Mass485.09
IUPAC Name[3-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCC(Nc3ncc(Br)cn3)C2)c(-c2ccc(C)c(C)c2)s1
InChIInChI=1S/C22H24BrN5OS/c1-13-6-7-16(9-14(13)2)20-19(26-15(3)30-20)21(29)28-8-4-5-18(12-28)27-22-24-10-17(23)11-25-22/h6-7,9-11,18H,4-5,8,12H2,1-3H3,(H,24,25,27)
InChIKeyPICXFYQYKLOPNB-UHFFFAOYSA-N
XLogP5.00
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.44
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [3-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 66882139) is [3-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [3-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [3-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCCC(Nc3ncc(Br)cn3)C2)c(-c2ccc(C)c(C)c2)s1.
What is the InChIKey of [3-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is PICXFYQYKLOPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5OS/c1-13-6-7-16(9-14(13)2)20-19(26-15(3)30-20)21(29)28-8-4-5-18(12-28)27-22-24-10-17(23)11-25-22/h6-7,9-11,18H,4-5,8,12H2,1-3H3,(H,24,25,27).
What are the key properties of [3-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[3-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 486.44 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 66882139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).