[4-amino-2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone

C24H24N6O2S — CID 56666444

IUPAC[4-amino-2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)c1cnc(NC2CCN(c3nc4ccccc4s3)CC2)nc1N
InChIInChI=1S/C24H24N6O2S/c1-32-19-8-4-2-6-16(19)21(31)17-14-26-23(29-22(17)25)27-15-10-12-30(13-11-15)24-28-18-7-3-5-9-20(18)33-24/h2-9,14-15H,10-13H2,1H3,(H3,25,26,27,29)
InChIKeySWOLRAFTBCFGBU-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.99
Rot. Bonds6

About [4-amino-2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone

[4-amino-2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone (PubChem CID 56666444) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is [4-amino-2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone
PubChem CID56666444
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Name[4-amino-2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)c1cnc(NC2CCN(c3nc4ccccc4s3)CC2)nc1N
InChIInChI=1S/C24H24N6O2S/c1-32-19-8-4-2-6-16(19)21(31)17-14-26-23(29-22(17)25)27-15-10-12-30(13-11-15)24-28-18-7-3-5-9-20(18)33-24/h2-9,14-15H,10-13H2,1H3,(H3,25,26,27,29)
InChIKeySWOLRAFTBCFGBU-UHFFFAOYSA-N
XLogP3.99
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [4-amino-2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone (CID 56666444) is [4-amino-2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [4-amino-2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [4-amino-2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)c1cnc(NC2CCN(c3nc4ccccc4s3)CC2)nc1N.
What is the InChIKey of [4-amino-2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone?
The InChIKey is SWOLRAFTBCFGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-32-19-8-4-2-6-16(19)21(31)17-14-26-23(29-22(17)25)27-15-10-12-30(13-11-15)24-28-18-7-3-5-9-20(18)33-24/h2-9,14-15H,10-13H2,1H3,(H3,25,26,27,29).
What are the key properties of [4-amino-2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone?
[4-amino-2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone has a molecular weight of 460.56 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 56666444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).