N-ethyl-4-(1H-isoindol-5-ylamino)-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C27H26N6OS — CID 159643908

About N-ethyl-4-(1H-isoindol-5-ylamino)-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

N-ethyl-4-(1H-isoindol-5-ylamino)-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 159643908) has the molecular formula C27H26N6OS and a molecular weight of 482.61 g/mol. Its IUPAC name is N-ethyl-4-(1H-isoindol-5-ylamino)-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-4-(1H-isoindol-5-ylamino)-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 159643908
• Molecular Formula: C27H26N6OS
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.19
• IUPAC Name: N-ethyl-4-(1H-isoindol-5-ylamino)-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CCN(Cc1ccncc1)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1
• InChI: InChI=1S/C27H26N6OS/c1-2-33(15-17-7-9-28-10-8-17)27(34)18-4-6-22-23(12-18)35-26-24(22)25(30-16-31-26)32-21-5-3-19-13-29-14-20(19)11-21/h3,5,7-11,14,16,18H,2,4,6,12-13,15H2,1H3,(H,30,31,32)
• InChIKey: MQSASOCPINZFRX-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 83.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-ethyl-4-(1H-isoindol-5-ylamino)-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 159643908) is N-ethyl-4-(1H-isoindol-5-ylamino)-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for N-ethyl-4-(1H-isoindol-5-ylamino)-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CCN(Cc1ccncc1)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1.

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

The InChIKey is MQSASOCPINZFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6OS/c1-2-33(15-17-7-9-28-10-8-17)27(34)18-4-6-22-23(12-18)35-26-24(22)25(30-16-31-26)32-21-5-3-19-13-29-14-20(19)11-21/h3,5,7-11,14,16,18H,2,4,6,12-13,15H2,1H3,(H,30,31,32).

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

N-ethyl-4-(1H-isoindol-5-ylamino)-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(1H-isoindol-5-ylamino)-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 159643908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).