2-amino-1-[4-[4-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]hexan-1-one

C20H30N6OS — CID 132778318

IUPAC2-amino-1-[4-[4-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]hexan-1-one
SMILESCCCCC(N)C(=O)N1CCC(c2nc(C)cc(Nc3ncc(C)s3)n2)CC1
InChIInChI=1S/C20H30N6OS/c1-4-5-6-16(21)19(27)26-9-7-15(8-10-26)18-23-13(2)11-17(24-18)25-20-22-12-14(3)28-20/h11-12,15-16H,4-10,21H2,1-3H3,(H,22,23,24,25)
InChIKeyBXFSCVHZGHJOHT-UHFFFAOYSA-N
MW402.57 g/mol
LogP3.52
Rot. Bonds7

About 2-amino-1-[4-[4-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]hexan-1-one

2-amino-1-[4-[4-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]hexan-1-one (PubChem CID 132778318) has the molecular formula C20H30N6OS and a molecular weight of 402.57 g/mol. Its IUPAC name is 2-amino-1-[4-[4-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-[4-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]hexan-1-one
PubChem CID132778318
Molecular FormulaC20H30N6OS
Molecular Weight402.57 g/mol
Exact Mass402.22
IUPAC Name2-amino-1-[4-[4-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]hexan-1-one
SMILESCCCCC(N)C(=O)N1CCC(c2nc(C)cc(Nc3ncc(C)s3)n2)CC1
InChIInChI=1S/C20H30N6OS/c1-4-5-6-16(21)19(27)26-9-7-15(8-10-26)18-23-13(2)11-17(24-18)25-20-22-12-14(3)28-20/h11-12,15-16H,4-10,21H2,1-3H3,(H,22,23,24,25)
InChIKeyBXFSCVHZGHJOHT-UHFFFAOYSA-N
XLogP3.52
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[4-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]hexan-1-one?
The IUPAC name of 2-amino-1-[4-[4-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]hexan-1-one (CID 132778318) is 2-amino-1-[4-[4-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 2-amino-1-[4-[4-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]hexan-1-one?
The canonical SMILES for 2-amino-1-[4-[4-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]hexan-1-one is CCCCC(N)C(=O)N1CCC(c2nc(C)cc(Nc3ncc(C)s3)n2)CC1.
What is the InChIKey of 2-amino-1-[4-[4-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]hexan-1-one?
The InChIKey is BXFSCVHZGHJOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6OS/c1-4-5-6-16(21)19(27)26-9-7-15(8-10-26)18-23-13(2)11-17(24-18)25-20-22-12-14(3)28-20/h11-12,15-16H,4-10,21H2,1-3H3,(H,22,23,24,25).
What are the key properties of 2-amino-1-[4-[4-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]hexan-1-one?
2-amino-1-[4-[4-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]hexan-1-one has a molecular weight of 402.57 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[4-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 132778318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).