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

C25H30N8OS — CID 58710000

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

4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 58710000) has the molecular formula C25H30N8OS and a molecular weight of 490.64 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 58710000
• Molecular Formula: C25H30N8OS
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.23
• IUPAC Name: 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: CCN(CC)CCNC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
• InChI: InChI=1S/C25H30N8OS/c1-3-32(4-2)12-9-26-25(34)33-10-7-17(8-11-33)21-14-19-23(27-15-28-24(19)31-21)30-18-5-6-20-22(13-18)35-16-29-20/h5-7,13-16H,3-4,8-12H2,1-2H3,(H,26,34)(H2,27,28,30,31)
• InChIKey: FWKGSYCBZAVIGD-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 102.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	4.45
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]-N-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 58710000) is 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide is CCN(CC)CCNC(=O)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-[2-(diethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is FWKGSYCBZAVIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8OS/c1-3-32(4-2)12-9-26-25(34)33-10-7-17(8-11-33)21-14-19-23(27-15-28-24(19)31-21)30-18-5-6-20-22(13-18)35-16-29-20/h5-7,13-16H,3-4,8-12H2,1-2H3,(H,26,34)(H2,27,28,30,31).

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

4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 490.64 g/mol, XLogP of 4.45, 8 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]-N-[2-(diethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 58710000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).