(4-cyclopentylpiperazin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C27H31N7OS — CID 118060909

About (4-cyclopentylpiperazin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

(4-cyclopentylpiperazin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 118060909) has the molecular formula C27H31N7OS and a molecular weight of 501.66 g/mol. Its IUPAC name is (4-cyclopentylpiperazin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

• Compound Name: (4-cyclopentylpiperazin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• PubChem CID: 118060909
• Molecular Formula: C27H31N7OS
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.23
• IUPAC Name: (4-cyclopentylpiperazin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• SMILES: O=C(C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1)N1CCN(C2CCCC2)CC1
• InChI: InChI=1S/C27H31N7OS/c35-27(34-11-9-33(10-12-34)20-3-1-2-4-20)17-5-7-21-23(14-17)36-26-24(21)25(28-16-29-26)31-19-6-8-22-18(13-19)15-30-32-22/h6,8,13,15-17,20H,1-5,7,9-12,14H2,(H,30,32)(H,28,29,31)
• InChIKey: JHRHSXNZFAPMJC-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4-cyclopentylpiperazin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 118060909) is (4-cyclopentylpiperazin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

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

The canonical SMILES for (4-cyclopentylpiperazin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is O=C(C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1)N1CCN(C2CCCC2)CC1.

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

The InChIKey is JHRHSXNZFAPMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7OS/c35-27(34-11-9-33(10-12-34)20-3-1-2-4-20)17-5-7-21-23(14-17)36-26-24(21)25(28-16-29-26)31-19-6-8-22-18(13-19)15-30-32-22/h6,8,13,15-17,20H,1-5,7,9-12,14H2,(H,30,32)(H,28,29,31).

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

(4-cyclopentylpiperazin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 501.66 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyclopentylpiperazin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 118060909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).