4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide

C25H20FN7OS — CID 11576706

About 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 11576706) has the molecular formula C25H20FN7OS and a molecular weight of 485.55 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 11576706
• Molecular Formula: C25H20FN7OS
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.14
• IUPAC Name: 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: O=C(Nc1ccc(F)cc1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
• InChI: InChI=1S/C25H20FN7OS/c26-16-1-3-17(4-2-16)31-25(34)33-9-7-15(8-10-33)21-12-19-23(27-13-28-24(19)32-21)30-18-5-6-20-22(11-18)35-14-29-20/h1-7,11-14H,8-10H2,(H,31,34)(H2,27,28,30,32)
• InChIKey: GNWCHHQFAFZFBE-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 11576706) is 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(Nc1ccc(F)cc1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.

What is the InChIKey of 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is GNWCHHQFAFZFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7OS/c26-16-1-3-17(4-2-16)31-25(34)33-9-7-15(8-10-33)21-12-19-23(27-13-28-24(19)32-21)30-18-5-6-20-22(11-18)35-14-29-20/h1-7,11-14H,8-10H2,(H,31,34)(H2,27,28,30,32).

What are the key properties of 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?

4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 485.55 g/mol, XLogP of 5.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 11576706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).