4-(1H-indazol-5-ylamino)-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C21H22N6OS — CID 90032066

About 4-(1H-indazol-5-ylamino)-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

4-(1H-indazol-5-ylamino)-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 90032066) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 4-(1H-indazol-5-ylamino)-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-(1H-indazol-5-ylamino)-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 90032066
• Molecular Formula: C21H22N6OS
• Molecular Weight: 406.52 g/mol
• Exact Mass: 406.16
• IUPAC Name: 4-(1H-indazol-5-ylamino)-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CC(C)NC(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
• InChI: InChI=1S/C21H22N6OS/c1-11(2)25-20(28)12-3-5-15-17(8-12)29-21-18(15)19(22-10-23-21)26-14-4-6-16-13(7-14)9-24-27-16/h4,6-7,9-12H,3,5,8H2,1-2H3,(H,24,27)(H,25,28)(H,22,23,26)
• InChIKey: TXOBMSMIZKEKLO-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.52
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(1H-indazol-5-ylamino)-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 90032066) is 4-(1H-indazol-5-ylamino)-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 4-(1H-indazol-5-ylamino)-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CC(C)NC(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1.

What is the InChIKey of 4-(1H-indazol-5-ylamino)-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is TXOBMSMIZKEKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-11(2)25-20(28)12-3-5-15-17(8-12)29-21-18(15)19(22-10-23-21)26-14-4-6-16-13(7-14)9-24-27-16/h4,6-7,9-12H,3,5,8H2,1-2H3,(H,24,27)(H,25,28)(H,22,23,26).

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

4-(1H-indazol-5-ylamino)-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 406.52 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-indazol-5-ylamino)-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90032066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).