2-(4-acetylpiperazin-1-yl)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]pyrimidine-5-carboxamide

C27H30N12O3 — CID 164793354

About 2-(4-acetylpiperazin-1-yl)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]pyrimidine-5-carboxamide

2-(4-acetylpiperazin-1-yl)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]pyrimidine-5-carboxamide (PubChem CID 164793354) has the molecular formula C27H30N12O3 and a molecular weight of 570.62 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(4-acetylpiperazin-1-yl)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]pyrimidine-5-carboxamide
• PubChem CID: 164793354
• Molecular Formula: C27H30N12O3
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.26
• IUPAC Name: 2-(4-acetylpiperazin-1-yl)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]pyrimidine-5-carboxamide
• SMILES: CC(=O)N1CCN(c2ncc(C(=O)NCCCCn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)cn2)CC1
• InChI: InChI=1S/C27H30N12O3/c1-16(40)37-8-10-38(11-9-37)27-31-13-18(14-32-27)25(41)30-6-2-3-7-39-24-21(23(28)33-15-34-24)22(36-39)17-4-5-20-19(12-17)35-26(29)42-20/h4-5,12-15H,2-3,6-11H2,1H3,(H2,29,35)(H,30,41)(H2,28,33,34)
• InChIKey: SEVRYCURBPSYFH-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 200.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]pyrimidine-5-carboxamide?

The IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]pyrimidine-5-carboxamide (CID 164793354) is 2-(4-acetylpiperazin-1-yl)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]pyrimidine-5-carboxamide is CC(=O)N1CCN(c2ncc(C(=O)NCCCCn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)cn2)CC1.

What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]pyrimidine-5-carboxamide?

The InChIKey is SEVRYCURBPSYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N12O3/c1-16(40)37-8-10-38(11-9-37)27-31-13-18(14-32-27)25(41)30-6-2-3-7-39-24-21(23(28)33-15-34-24)22(36-39)17-4-5-20-19(12-17)35-26(29)42-20/h4-5,12-15H,2-3,6-11H2,1H3,(H2,29,35)(H,30,41)(H2,28,33,34).

What are the key properties of 2-(4-acetylpiperazin-1-yl)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]pyrimidine-5-carboxamide?

2-(4-acetylpiperazin-1-yl)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]pyrimidine-5-carboxamide has a molecular weight of 570.62 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylpiperazin-1-yl)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 164793354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).