6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine

C24H22N6S — CID 70977256

IUPAC6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H22N6S/c1-15(17-5-4-6-18(9-17)20-12-26-30(3)13-20)27-24-11-22(28-16(2)29-24)19-7-8-21-23(10-19)31-14-25-21/h4-15H,1-3H3,(H,27,28,29)/t15-/m0/s1
InChIKeyOIYPBXDEAXWKGY-HNNXBMFYSA-N
MW426.55 g/mol
LogP5.64
Rot. Bonds5

About 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70977256) has the molecular formula C24H22N6S and a molecular weight of 426.55 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID70977256
Molecular FormulaC24H22N6S
Molecular Weight426.55 g/mol
Exact Mass426.16
IUPAC Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H22N6S/c1-15(17-5-4-6-18(9-17)20-12-26-30(3)13-20)27-24-11-22(28-16(2)29-24)19-7-8-21-23(10-19)31-14-25-21/h4-15H,1-3H3,(H,27,28,29)/t15-/m0/s1
InChIKeyOIYPBXDEAXWKGY-HNNXBMFYSA-N
XLogP5.64
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine (CID 70977256) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is OIYPBXDEAXWKGY-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22N6S/c1-15(17-5-4-6-18(9-17)20-12-26-30(3)13-20)27-24-11-22(28-16(2)29-24)19-7-8-21-23(10-19)31-14-25-21/h4-15H,1-3H3,(H,27,28,29)/t15-/m0/s1.
What are the key properties of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 426.55 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).