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

C26H27F2N7OS — CID 58709783

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-(4,4-difluoropiperidin-1-yl)propan-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-(4,4-difluoropiperidin-1-yl)propan-1-one (PubChem CID 58709783) has the molecular formula C26H27F2N7OS and a molecular weight of 523.61 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-(4,4-difluoropiperidin-1-yl)propan-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-(4,4-difluoropiperidin-1-yl)propan-1-one
• PubChem CID: 58709783
• Molecular Formula: C26H27F2N7OS
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.20
• 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-(4,4-difluoropiperidin-1-yl)propan-1-one
• SMILES: O=C(CCN1CCC(F)(F)CC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
• InChI: InChI=1S/C26H27F2N7OS/c27-26(28)6-11-34(12-7-26)8-5-23(36)35-9-3-17(4-10-35)21-14-19-24(29-15-30-25(19)33-21)32-18-1-2-20-22(13-18)37-16-31-20/h1-3,13-16H,4-12H2,(H2,29,30,32,33)
• InChIKey: JJRDRMYQTUGRON-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	5.05
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]-3-(4,4-difluoropiperidin-1-yl)propan-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-(4,4-difluoropiperidin-1-yl)propan-1-one (CID 58709783) 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-(4,4-difluoropiperidin-1-yl)propan-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-(4,4-difluoropiperidin-1-yl)propan-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-(4,4-difluoropiperidin-1-yl)propan-1-one is O=C(CCN1CCC(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]-3-(4,4-difluoropiperidin-1-yl)propan-1-one?

The InChIKey is JJRDRMYQTUGRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7OS/c27-26(28)6-11-34(12-7-26)8-5-23(36)35-9-3-17(4-10-35)21-14-19-24(29-15-30-25(19)33-21)32-18-1-2-20-22(13-18)37-16-31-20/h1-3,13-16H,4-12H2,(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-(4,4-difluoropiperidin-1-yl)propan-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-(4,4-difluoropiperidin-1-yl)propan-1-one has a molecular weight of 523.61 g/mol, XLogP of 5.05, 6 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]-3-(4,4-difluoropiperidin-1-yl)propan-1-one is sourced from PubChem (CID 58709783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).