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

C29H28N6OS — CID 72694831

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

[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 72694831) has the molecular formula C29H28N6OS and a molecular weight of 508.65 g/mol. Its IUPAC name is [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone
• PubChem CID: 72694831
• Molecular Formula: C29H28N6OS
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.20
• IUPAC Name: [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone
• SMILES: O=C(C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1)N1CCC(c2ccccc2)CC1
• InChI: InChI=1S/C29H28N6OS/c36-29(35-12-10-19(11-13-35)18-4-2-1-3-5-18)20-6-8-23-25(15-20)37-28-26(23)27(30-17-31-28)33-22-7-9-24-21(14-22)16-32-34-24/h1-5,7,9,14,16-17,19-20H,6,8,10-13,15H2,(H,32,34)(H,30,31,33)
• InChIKey: LJQLGYOKBLRGGM-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone (CID 72694831) is [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone.

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

The canonical SMILES for [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone is O=C(C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1)N1CCC(c2ccccc2)CC1.

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

The InChIKey is LJQLGYOKBLRGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6OS/c36-29(35-12-10-19(11-13-35)18-4-2-1-3-5-18)20-6-8-23-25(15-20)37-28-26(23)27(30-17-31-28)33-22-7-9-24-21(14-22)16-32-34-24/h1-5,7,9,14,16-17,19-20H,6,8,10-13,15H2,(H,32,34)(H,30,31,33).

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

[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 508.65 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 72694831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).