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

C47H51N9O6S2 — CID 158611782

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

N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 158611782) has the molecular formula C47H51N9O6S2 and a molecular weight of 902.12 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 158611782
• Molecular Formula: C47H51N9O6S2
• Molecular Weight: 902.12 g/mol
• Exact Mass: 901.34
• IUPAC Name: N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: CC(C)Oc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N(C)CCO)C4)C=NC2.CC(C)Oc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)O)C4)C=NC2
• InChI: InChI=1S/C25H29N5O3S.C22H22N4O3S/c1-14(2)33-20-9-17-12-26-11-16(17)8-19(20)29-23-22-18-5-4-15(25(32)30(3)6-7-31)10-21(18)34-24(22)28-13-27-23;1-11(2)29-17-6-14-9-23-8-13(14)5-16(17)26-20-19-15-4-3-12(22(27)28)7-18(15)30-21(19)25-10-24-20/h8-9,11,13-15,31H,4-7,10,12H2,1-3H3,(H,27,28,29);5-6,8,10-12H,3-4,7,9H2,1-2H3,(H,27,28)(H,24,25,26)
• InChIKey: HWXPWEDVSIIILG-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 196.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.12
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 158611782) is N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

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

The canonical SMILES for N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is CC(C)Oc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N(C)CCO)C4)C=NC2.CC(C)Oc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)O)C4)C=NC2.

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

The InChIKey is HWXPWEDVSIIILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S.C22H22N4O3S/c1-14(2)33-20-9-17-12-26-11-16(17)8-19(20)29-23-22-18-5-4-15(25(32)30(3)6-7-31)10-21(18)34-24(22)28-13-27-23;1-11(2)29-17-6-14-9-23-8-13(14)5-16(17)26-20-19-15-4-3-12(22(27)28)7-18(15)30-21(19)25-10-24-20/h8-9,11,13-15,31H,4-7,10,12H2,1-3H3,(H,27,28,29);5-6,8,10-12H,3-4,7,9H2,1-2H3,(H,27,28)(H,24,25,26).

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

N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 902.12 g/mol, XLogP of 8.05, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 158611782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).