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

C24H25N7O2S — CID 58709971

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

[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 58709971) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
• PubChem CID: 58709971
• Molecular Formula: C24H25N7O2S
• Molecular Weight: 475.58 g/mol
• Exact Mass: 475.18
• IUPAC Name: [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
• SMILES: O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)N1CCC(O)CC1
• InChI: InChI=1S/C24H25N7O2S/c32-17-5-9-31(10-6-17)24(33)30-7-3-15(4-8-30)20-12-18-22(25-13-26-23(18)29-20)28-16-1-2-19-21(11-16)34-14-27-19/h1-3,11-14,17,32H,4-10H2,(H2,25,26,28,29)
• InChIKey: WCJDHLNWBCTVCU-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 110.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.58
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-hydroxypiperidin-1-yl)methanone (CID 58709971) is [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-hydroxypiperidin-1-yl)methanone.

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

The canonical SMILES for [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-hydroxypiperidin-1-yl)methanone is O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)N1CCC(O)CC1.

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

The InChIKey is WCJDHLNWBCTVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S/c32-17-5-9-31(10-6-17)24(33)30-7-3-15(4-8-30)20-12-18-22(25-13-26-23(18)29-20)28-16-1-2-19-21(11-16)34-14-27-19/h1-3,11-14,17,32H,4-10H2,(H2,25,26,28,29).

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

[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 475.58 g/mol, XLogP of 3.98, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 58709971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).