1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one

C28H33N7O2S — CID 58709936

About 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one

1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one (PubChem CID 58709936) has the molecular formula C28H33N7O2S and a molecular weight of 531.69 g/mol. Its IUPAC name is 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one
• PubChem CID: 58709936
• Molecular Formula: C28H33N7O2S
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.24
• IUPAC Name: 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one
• SMILES: CC(C)(CN1CCC(O)CC1)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
• InChI: InChI=1S/C28H33N7O2S/c1-28(2,15-34-9-7-20(36)8-10-34)27(37)35-11-5-18(6-12-35)23-14-21-25(29-16-30-26(21)33-23)32-19-3-4-22-24(13-19)38-17-31-22/h3-5,13-14,16-17,20,36H,6-12,15H2,1-2H3,(H2,29,30,32,33)
• InChIKey: LQNLNPVBUCSPRH-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 110.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one?

The IUPAC name of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one (CID 58709936) is 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one.

What is the SMILES notation for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one?

The canonical SMILES for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one is CC(C)(CN1CCC(O)CC1)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.

What is the InChIKey of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one?

The InChIKey is LQNLNPVBUCSPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2S/c1-28(2,15-34-9-7-20(36)8-10-34)27(37)35-11-5-18(6-12-35)23-14-21-25(29-16-30-26(21)33-23)32-19-3-4-22-24(13-19)38-17-31-22/h3-5,13-14,16-17,20,36H,6-12,15H2,1-2H3,(H2,29,30,32,33).

What are the key properties of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one?

1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one has a molecular weight of 531.69 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58709936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).