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

C25H25F2N7OS — CID 58709860

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

1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone (PubChem CID 58709860) has the molecular formula C25H25F2N7OS and a molecular weight of 509.59 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]-2-(4,4-difluoropiperidin-1-yl)ethanone.

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]-2-(4,4-difluoropiperidin-1-yl)ethanone
• PubChem CID: 58709860
• Molecular Formula: C25H25F2N7OS
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.18
• 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]-2-(4,4-difluoropiperidin-1-yl)ethanone
• SMILES: O=C(CN1CCC(F)(F)CC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
• InChI: InChI=1S/C25H25F2N7OS/c26-25(27)5-9-33(10-6-25)13-22(35)34-7-3-16(4-8-34)20-12-18-23(28-14-29-24(18)32-20)31-17-1-2-19-21(11-17)36-15-30-19/h1-3,11-12,14-15H,4-10,13H2,(H2,28,29,31,32)
• InChIKey: AEORIPNIYWPPNS-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-2-(4,4-difluoropiperidin-1-yl)ethanone?

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]-2-(4,4-difluoropiperidin-1-yl)ethanone (CID 58709860) is 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone.

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]-2-(4,4-difluoropiperidin-1-yl)ethanone?

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]-2-(4,4-difluoropiperidin-1-yl)ethanone is O=C(CN1CCC(F)(F)CC1)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]-2-(4,4-difluoropiperidin-1-yl)ethanone?

The InChIKey is AEORIPNIYWPPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7OS/c26-25(27)5-9-33(10-6-25)13-22(35)34-7-3-16(4-8-34)20-12-18-23(28-14-29-24(18)32-20)31-17-1-2-19-21(11-17)36-15-30-19/h1-3,11-12,14-15H,4-10,13H2,(H2,28,29,31,32).

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]-2-(4,4-difluoropiperidin-1-yl)ethanone?

1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone has a molecular weight of 509.59 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-(4,4-difluoropiperidin-1-yl)ethanone is sourced from PubChem (CID 58709860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).