5-bromo-N-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine

C17H22BrN5S — CID 171328422

IUPAC5-bromo-N-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine
SMILESCN(c1ncc(Br)cn1)C1CCN(Cc2csc(C3CC3)n2)CC1
InChIInChI=1S/C17H22BrN5S/c1-22(17-19-8-13(18)9-20-17)15-4-6-23(7-5-15)10-14-11-24-16(21-14)12-2-3-12/h8-9,11-12,15H,2-7,10H2,1H3
InChIKeyDNRWKUWCDWPZSX-UHFFFAOYSA-N
MW408.37 g/mol
LogP3.67
Rot. Bonds5

About 5-bromo-N-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine

5-bromo-N-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine (PubChem CID 171328422) has the molecular formula C17H22BrN5S and a molecular weight of 408.37 g/mol. Its IUPAC name is 5-bromo-N-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine
PubChem CID171328422
Molecular FormulaC17H22BrN5S
Molecular Weight408.37 g/mol
Exact Mass407.08
IUPAC Name5-bromo-N-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine
SMILESCN(c1ncc(Br)cn1)C1CCN(Cc2csc(C3CC3)n2)CC1
InChIInChI=1S/C17H22BrN5S/c1-22(17-19-8-13(18)9-20-17)15-4-6-23(7-5-15)10-14-11-24-16(21-14)12-2-3-12/h8-9,11-12,15H,2-7,10H2,1H3
InChIKeyDNRWKUWCDWPZSX-UHFFFAOYSA-N
XLogP3.67
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine (CID 171328422) is 5-bromo-N-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine is CN(c1ncc(Br)cn1)C1CCN(Cc2csc(C3CC3)n2)CC1.
What is the InChIKey of 5-bromo-N-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine?
The InChIKey is DNRWKUWCDWPZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN5S/c1-22(17-19-8-13(18)9-20-17)15-4-6-23(7-5-15)10-14-11-24-16(21-14)12-2-3-12/h8-9,11-12,15H,2-7,10H2,1H3.
What are the key properties of 5-bromo-N-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine?
5-bromo-N-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine has a molecular weight of 408.37 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 171328422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).