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

C25H28N8OS — CID 58709807

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

[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 58709807) has the molecular formula C25H28N8OS and a molecular weight of 488.62 g/mol. Its IUPAC name is [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-ethylpiperazin-1-yl)methanone
• PubChem CID: 58709807
• Molecular Formula: C25H28N8OS
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.21
• IUPAC Name: [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-ethylpiperazin-1-yl)methanone
• SMILES: CCN1CCN(C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1
• InChI: InChI=1S/C25H28N8OS/c1-2-31-9-11-33(12-10-31)25(34)32-7-5-17(6-8-32)21-14-19-23(26-15-27-24(19)30-21)29-18-3-4-20-22(13-18)35-16-28-20/h3-5,13-16H,2,6-12H2,1H3,(H2,26,27,29,30)
• InChIKey: AISPUJCFSKNOSD-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
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]-3,6-dihydro-2H-pyridin-1-yl]-(4-ethylpiperazin-1-yl)methanone?

The IUPAC name of [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-ethylpiperazin-1-yl)methanone (CID 58709807) is [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-ethylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-ethylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.

What is the InChIKey of [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-ethylpiperazin-1-yl)methanone?

The InChIKey is AISPUJCFSKNOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8OS/c1-2-31-9-11-33(12-10-31)25(34)32-7-5-17(6-8-32)21-14-19-23(26-15-27-24(19)30-21)29-18-3-4-20-22(13-18)35-16-28-20/h3-5,13-16H,2,6-12H2,1H3,(H2,26,27,29,30).

What are the key properties of [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-ethylpiperazin-1-yl)methanone?

[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 488.62 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 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]-3,6-dihydro-2H-pyridin-1-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 58709807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).