3-(4-tert-butylpiperazin-1-yl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one

C24H29ClN8OS — CID 150530921

About 3-(4-tert-butylpiperazin-1-yl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one

3-(4-tert-butylpiperazin-1-yl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one (PubChem CID 150530921) has the molecular formula C24H29ClN8OS and a molecular weight of 513.07 g/mol. Its IUPAC name is 3-(4-tert-butylpiperazin-1-yl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-(4-tert-butylpiperazin-1-yl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one
• PubChem CID: 150530921
• Molecular Formula: C24H29ClN8OS
• Molecular Weight: 513.07 g/mol
• Exact Mass: 512.19
• IUPAC Name: 3-(4-tert-butylpiperazin-1-yl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one
• SMILES: CC[C@H](Nc1ncnc2scnc12)c1nc2cccc(Cl)c2c(=O)n1N1CCN(C(C)(C)C)CC1
• InChI: InChI=1S/C24H29ClN8OS/c1-5-16(29-20-19-22(27-13-26-20)35-14-28-19)21-30-17-8-6-7-15(25)18(17)23(34)33(21)32-11-9-31(10-12-32)24(2,3)4/h6-8,13-14,16H,5,9-12H2,1-4H3,(H,26,27,29)/t16-/m0/s1
• InChIKey: IDVCEHFYQVQXKD-INIZCTEOSA-N
• XLogP: 4.06
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.07
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylpiperazin-1-yl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one?

The IUPAC name of 3-(4-tert-butylpiperazin-1-yl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one (CID 150530921) is 3-(4-tert-butylpiperazin-1-yl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one.

What is the SMILES notation for 3-(4-tert-butylpiperazin-1-yl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one?

The canonical SMILES for 3-(4-tert-butylpiperazin-1-yl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one is CC[C@H](Nc1ncnc2scnc12)c1nc2cccc(Cl)c2c(=O)n1N1CCN(C(C)(C)C)CC1.

What is the InChIKey of 3-(4-tert-butylpiperazin-1-yl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one?

The InChIKey is IDVCEHFYQVQXKD-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29ClN8OS/c1-5-16(29-20-19-22(27-13-26-20)35-14-28-19)21-30-17-8-6-7-15(25)18(17)23(34)33(21)32-11-9-31(10-12-32)24(2,3)4/h6-8,13-14,16H,5,9-12H2,1-4H3,(H,26,27,29)/t16-/m0/s1.

What are the key properties of 3-(4-tert-butylpiperazin-1-yl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one?

3-(4-tert-butylpiperazin-1-yl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one has a molecular weight of 513.07 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylpiperazin-1-yl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one is sourced from PubChem (CID 150530921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).