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

C24H28N6O3S — CID 118096243

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

(7S)-N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 118096243) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is (7S)-N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 118096243
• Molecular Formula: C24H28N6O3S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.19
• IUPAC Name: (7S)-N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CC(C)Oc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)CCO)C3
• InChI: InChI=1S/C24H28N6O3S/c1-13(2)33-19-10-17-15(11-27-29-17)8-18(19)28-22-21-16-5-4-14(24(32)30(3)6-7-31)9-20(16)34-23(21)26-12-25-22/h8,10-14,31H,4-7,9H2,1-3H3,(H,27,29)(H,25,26,28)/t14-/m0/s1
• InChIKey: GVEOUSOEXJVAKS-AWEZNQCLSA-N
• XLogP: 3.65
• TPSA: 116.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7S)-N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 118096243) is (7S)-N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for (7S)-N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CC(C)Oc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)CCO)C3.

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

The InChIKey is GVEOUSOEXJVAKS-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-13(2)33-19-10-17-15(11-27-29-17)8-18(19)28-22-21-16-5-4-14(24(32)30(3)6-7-31)9-20(16)34-23(21)26-12-25-22/h8,10-14,31H,4-7,9H2,1-3H3,(H,27,29)(H,25,26,28)/t14-/m0/s1.

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

(7S)-N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118096243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).