N-[4-[4-amino-1-[1-[1-(3-methoxypropyl)piperidin-4-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine

C32H38ClN9O2 — CID 52946372

About N-[4-[4-amino-1-[1-[1-(3-methoxypropyl)piperidin-4-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine

N-[4-[4-amino-1-[1-[1-(3-methoxypropyl)piperidin-4-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine (PubChem CID 52946372) has the molecular formula C32H38ClN9O2 and a molecular weight of 616.17 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-[1-(3-methoxypropyl)piperidin-4-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[1-[1-(3-methoxypropyl)piperidin-4-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine
• PubChem CID: 52946372
• Molecular Formula: C32H38ClN9O2
• Molecular Weight: 616.17 g/mol
• Exact Mass: 615.28
• IUPAC Name: N-[4-[4-amino-1-[1-[1-(3-methoxypropyl)piperidin-4-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine
• SMILES: COCCCN1CCC(N2CCC(n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C32H38ClN9O2/c1-43-19-3-14-40-15-10-23(11-16-40)41-17-12-24(13-18-41)42-31-27(30(34)35-20-36-31)28(39-42)21-6-8-22(9-7-21)37-32-38-26-5-2-4-25(33)29(26)44-32/h2,4-9,20,23-24H,3,10-19H2,1H3,(H,37,38)(H2,34,35,36)
• InChIKey: JCKPXXCMARLTQI-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 123.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.17
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[1-[1-(3-methoxypropyl)piperidin-4-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine?

The IUPAC name of N-[4-[4-amino-1-[1-[1-(3-methoxypropyl)piperidin-4-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine (CID 52946372) is N-[4-[4-amino-1-[1-[1-(3-methoxypropyl)piperidin-4-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine.

What is the SMILES notation for N-[4-[4-amino-1-[1-[1-(3-methoxypropyl)piperidin-4-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine?

The canonical SMILES for N-[4-[4-amino-1-[1-[1-(3-methoxypropyl)piperidin-4-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine is COCCCN1CCC(N2CCC(n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1.

What is the InChIKey of N-[4-[4-amino-1-[1-[1-(3-methoxypropyl)piperidin-4-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine?

The InChIKey is JCKPXXCMARLTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN9O2/c1-43-19-3-14-40-15-10-23(11-16-40)41-17-12-24(13-18-41)42-31-27(30(34)35-20-36-31)28(39-42)21-6-8-22(9-7-21)37-32-38-26-5-2-4-25(33)29(26)44-32/h2,4-9,20,23-24H,3,10-19H2,1H3,(H,37,38)(H2,34,35,36).

What are the key properties of N-[4-[4-amino-1-[1-[1-(3-methoxypropyl)piperidin-4-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine?

N-[4-[4-amino-1-[1-[1-(3-methoxypropyl)piperidin-4-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine has a molecular weight of 616.17 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[1-[1-(3-methoxypropyl)piperidin-4-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 52946372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).