(4-methylpiperazin-1-yl)-[4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C23H25N7OS — CID 162102482

About (4-methylpiperazin-1-yl)-[4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

(4-methylpiperazin-1-yl)-[4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 162102482) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

• Compound Name: (4-methylpiperazin-1-yl)-[4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• PubChem CID: 162102482
• Molecular Formula: C23H25N7OS
• Molecular Weight: 447.57 g/mol
• Exact Mass: 447.18
• IUPAC Name: (4-methylpiperazin-1-yl)-[4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• SMILES: CN1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5cc6c(cn5)CN=C6)c34)C2)CC1
• InChI: InChI=1S/C23H25N7OS/c1-29-4-6-30(7-5-29)23(31)14-2-3-17-18(8-14)32-22-20(17)21(26-13-27-22)28-19-9-15-10-24-11-16(15)12-25-19/h9-10,12-14H,2-8,11H2,1H3,(H,25,26,27,28)
• InChIKey: UGZBBGGEINBXSC-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 86.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.57
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The IUPAC name of (4-methylpiperazin-1-yl)-[4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 162102482) is (4-methylpiperazin-1-yl)-[4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The canonical SMILES for (4-methylpiperazin-1-yl)-[4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is CN1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5cc6c(cn5)CN=C6)c34)C2)CC1.

What is the InChIKey of (4-methylpiperazin-1-yl)-[4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The InChIKey is UGZBBGGEINBXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS/c1-29-4-6-30(7-5-29)23(31)14-2-3-17-18(8-14)32-22-20(17)21(26-13-27-22)28-19-9-15-10-24-11-16(15)12-25-19/h9-10,12-14H,2-8,11H2,1H3,(H,25,26,27,28).

What are the key properties of (4-methylpiperazin-1-yl)-[4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

(4-methylpiperazin-1-yl)-[4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 447.57 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylpiperazin-1-yl)-[4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 162102482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).