[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone

C24H26N6OS — CID 159903018

About [(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone

[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 159903018) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is [(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 159903018
• Molecular Formula: C24H26N6OS
• Molecular Weight: 446.58 g/mol
• Exact Mass: 446.19
• IUPAC Name: [(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6c(c5)C=NC6)c34)C2)CC1
• InChI: InChI=1S/C24H26N6OS/c1-29-6-8-30(9-7-29)24(31)15-3-5-19-20(11-15)32-23-21(19)22(26-14-27-23)28-18-4-2-16-12-25-13-17(16)10-18/h2,4,10,13-15H,3,5-9,11-12H2,1H3,(H,26,27,28)/t15-/m0/s1
• InChIKey: NJYQCONLNJUTNZ-HNNXBMFYSA-N
• XLogP: 3.25
• TPSA: 73.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.58
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone (CID 159903018) is [(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6c(c5)C=NC6)c34)C2)CC1.

What is the InChIKey of [(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is NJYQCONLNJUTNZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-29-6-8-30(9-7-29)24(31)15-3-5-19-20(11-15)32-23-21(19)22(26-14-27-23)28-18-4-2-16-12-25-13-17(16)10-18/h2,4,10,13-15H,3,5-9,11-12H2,1H3,(H,26,27,28)/t15-/m0/s1.

What are the key properties of [(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone?

[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 446.58 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 159903018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).