[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone

C25H28N6O2S — CID 90031633

About [4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone

[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone (PubChem CID 90031633) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is [4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 90031633
• Molecular Formula: C25H28N6O2S
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.20
• IUPAC Name: [4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone
• SMILES: CC(C)Oc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CCC(C(=O)N1CCCC1)C3
• InChI: InChI=1S/C25H28N6O2S/c1-14(2)33-20-11-18-16(12-28-30-18)9-19(20)29-23-22-17-6-5-15(25(32)31-7-3-4-8-31)10-21(17)34-24(22)27-13-26-23/h9,11-15H,3-8,10H2,1-2H3,(H,28,30)(H,26,27,29)
• InChIKey: NMRZJWWQLDAIJT-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone (CID 90031633) is [4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone is CC(C)Oc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CCC(C(=O)N1CCCC1)C3.

What is the InChIKey of [4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is NMRZJWWQLDAIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-14(2)33-20-11-18-16(12-28-30-18)9-19(20)29-23-22-17-6-5-15(25(32)31-7-3-4-8-31)10-21(17)34-24(22)27-13-26-23/h9,11-15H,3-8,10H2,1-2H3,(H,28,30)(H,26,27,29).

What are the key properties of [4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone?

[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 476.61 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 90031633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).