[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C27H29N9OS — CID 72694937

About [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 72694937) has the molecular formula C27H29N9OS and a molecular weight of 527.66 g/mol. Its IUPAC name is [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• PubChem CID: 72694937
• Molecular Formula: C27H29N9OS
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.22
• IUPAC Name: [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• SMILES: O=C(C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1)N1CCN(CCn2ccnc2)CC1
• InChI: InChI=1S/C27H29N9OS/c37-27(36-11-9-34(10-12-36)7-8-35-6-5-28-17-35)18-1-3-21-23(14-18)38-26-24(21)25(29-16-30-26)32-20-2-4-22-19(13-20)15-31-33-22/h2,4-6,13,15-18H,1,3,7-12,14H2,(H,31,33)(H,29,30,32)
• InChIKey: DLMMPVXISJHAGY-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 107.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 72694937) is [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

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

The canonical SMILES for [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is O=C(C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1)N1CCN(CCn2ccnc2)CC1.

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

The InChIKey is DLMMPVXISJHAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9OS/c37-27(36-11-9-34(10-12-36)7-8-35-6-5-28-17-35)18-1-3-21-23(14-18)38-26-24(21)25(29-16-30-26)32-20-2-4-22-19(13-20)15-31-33-22/h2,4-6,13,15-18H,1,3,7-12,14H2,(H,31,33)(H,29,30,32).

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

[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 527.66 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 72694937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).