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

C25H29N9OS — CID 58709924

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

4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-piperazin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 58709924) has the molecular formula C25H29N9OS and a molecular weight of 503.64 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-piperazin-1-ylethyl)-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-piperazin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 58709924
• Molecular Formula: C25H29N9OS
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.22
• IUPAC Name: 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-piperazin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: O=C(NCCN1CCNCC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
• InChI: InChI=1S/C25H29N9OS/c35-25(27-7-12-33-10-5-26-6-11-33)34-8-3-17(4-9-34)21-14-19-23(28-15-29-24(19)32-21)31-18-1-2-20-22(13-18)36-16-30-20/h1-3,13-16,26H,4-12H2,(H,27,35)(H2,28,29,31,32)
• InChIKey: KPWJMTYSQMTSRO-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 114.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-piperazin-1-ylethyl)-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-piperazin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 58709924) is 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-piperazin-1-ylethyl)-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-piperazin-1-ylethyl)-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-piperazin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(NCCN1CCNCC1)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-piperazin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is KPWJMTYSQMTSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9OS/c35-25(27-7-12-33-10-5-26-6-11-33)34-8-3-17(4-9-34)21-14-19-23(28-15-29-24(19)32-21)31-18-1-2-20-22(13-18)36-16-30-20/h1-3,13-16,26H,4-12H2,(H,27,35)(H2,28,29,31,32).

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

4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-piperazin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 503.64 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 8 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-piperazin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 58709924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).