1-[3-[4-amino-3-[3-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C27H27N7O3S — CID 175022017

About 1-[3-[4-amino-3-[3-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-[3-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 175022017) has the molecular formula C27H27N7O3S and a molecular weight of 529.63 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[3-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-[3-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 175022017
• Molecular Formula: C27H27N7O3S
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.19
• IUPAC Name: 1-[3-[4-amino-3-[3-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(n2nc(C#CCOc3cccc(OCc4cnc(C)s4)c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C27H27N7O3S/c1-3-24(35)33-11-5-7-19(15-33)34-27-25(26(28)30-17-31-27)23(32-34)10-6-12-36-20-8-4-9-21(13-20)37-16-22-14-29-18(2)38-22/h3-4,8-9,13-14,17,19H,1,5,7,11-12,15-16H2,2H3,(H2,28,30,31)
• InChIKey: PBHDOFNKUPSDQK-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 121.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[3-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-[3-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 175022017) is 1-[3-[4-amino-3-[3-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-3-[3-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-3-[3-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(C#CCOc3cccc(OCc4cnc(C)s4)c3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[4-amino-3-[3-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is PBHDOFNKUPSDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3S/c1-3-24(35)33-11-5-7-19(15-33)34-27-25(26(28)30-17-31-27)23(32-34)10-6-12-36-20-8-4-9-21(13-20)37-16-22-14-29-18(2)38-22/h3-4,8-9,13-14,17,19H,1,5,7,11-12,15-16H2,2H3,(H2,28,30,31).

What are the key properties of 1-[3-[4-amino-3-[3-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-3-[3-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 529.63 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-[3-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175022017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).