N-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]adamantane-1-carboxamide

C38H44N8O3 — CID 130409492

About N-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]adamantane-1-carboxamide

N-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]adamantane-1-carboxamide (PubChem CID 130409492) has the molecular formula C38H44N8O3 and a molecular weight of 660.82 g/mol. Its IUPAC name is N-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]adamantane-1-carboxamide
• PubChem CID: 130409492
• Molecular Formula: C38H44N8O3
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.35
• IUPAC Name: N-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]adamantane-1-carboxamide
• SMILES: C=CC(=O)Nc1cc(-c2nn(C3CCN(CCNC(=O)C45CC6CC(CC(C6)C4)C5)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
• InChI: InChI=1S/C38H44N8O3/c1-2-32(47)43-30-19-27(8-9-31(30)49-29-6-4-3-5-7-29)34-33-35(39)41-23-42-36(33)46(44-34)28-10-13-45(14-11-28)15-12-40-37(48)38-20-24-16-25(21-38)18-26(17-24)22-38/h2-9,19,23-26,28H,1,10-18,20-22H2,(H,40,48)(H,43,47)(H2,39,41,42)
• InChIKey: UTABUIBZPBFVHL-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 140.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.82
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]adamantane-1-carboxamide?

The IUPAC name of N-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]adamantane-1-carboxamide (CID 130409492) is N-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]adamantane-1-carboxamide.

What is the SMILES notation for N-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]adamantane-1-carboxamide?

The canonical SMILES for N-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]adamantane-1-carboxamide is C=CC(=O)Nc1cc(-c2nn(C3CCN(CCNC(=O)C45CC6CC(CC(C6)C4)C5)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1.

What is the InChIKey of N-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]adamantane-1-carboxamide?

The InChIKey is UTABUIBZPBFVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N8O3/c1-2-32(47)43-30-19-27(8-9-31(30)49-29-6-4-3-5-7-29)34-33-35(39)41-23-42-36(33)46(44-34)28-10-13-45(14-11-28)15-12-40-37(48)38-20-24-16-25(21-38)18-26(17-24)22-38/h2-9,19,23-26,28H,1,10-18,20-22H2,(H,40,48)(H,43,47)(H2,39,41,42).

What are the key properties of N-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]adamantane-1-carboxamide?

N-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]adamantane-1-carboxamide has a molecular weight of 660.82 g/mol, XLogP of 5.96, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 130409492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).