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

C21H23N5OS — CID 118725465

IUPAC[3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
SMILESCc1nc(Nc2ncc(C)s2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1
InChIInChI=1S/C21H23N5OS/c1-14-12-22-21(28-14)25-19-11-18(23-15(2)24-19)17-9-6-10-26(13-17)20(27)16-7-4-3-5-8-16/h3-5,7-8,11-12,17H,6,9-10,13H2,1-2H3,(H,22,23,24,25)
InChIKeyBOWCRFQTJJGHST-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.31
Rot. Bonds4

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

[3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone (PubChem CID 118725465) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is [3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
PubChem CID118725465
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name[3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
SMILESCc1nc(Nc2ncc(C)s2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1
InChIInChI=1S/C21H23N5OS/c1-14-12-22-21(28-14)25-19-11-18(23-15(2)24-19)17-9-6-10-26(13-17)20(27)16-7-4-3-5-8-16/h3-5,7-8,11-12,17H,6,9-10,13H2,1-2H3,(H,22,23,24,25)
InChIKeyBOWCRFQTJJGHST-UHFFFAOYSA-N
XLogP4.31
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone (CID 118725465) is [3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone is Cc1nc(Nc2ncc(C)s2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1.
What is the InChIKey of [3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone?
The InChIKey is BOWCRFQTJJGHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-14-12-22-21(28-14)25-19-11-18(23-15(2)24-19)17-9-6-10-26(13-17)20(27)16-7-4-3-5-8-16/h3-5,7-8,11-12,17H,6,9-10,13H2,1-2H3,(H,22,23,24,25).
What are the key properties of [3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone?
[3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone has a molecular weight of 393.52 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 118725465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).