2-[1-[4-amino-3-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde

C28H22FN5O3S — CID 174665805

About 2-[1-[4-amino-3-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde

2-[1-[4-amino-3-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde (PubChem CID 174665805) has the molecular formula C28H22FN5O3S and a molecular weight of 527.58 g/mol. Its IUPAC name is 2-[1-[4-amino-3-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde.

Molecular Properties

• Compound Name: 2-[1-[4-amino-3-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
• PubChem CID: 174665805
• Molecular Formula: C28H22FN5O3S
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.14
• IUPAC Name: 2-[1-[4-amino-3-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
• SMILES: CC(C1=C(c2cccc(F)c2)C(C=O)c2ccccc2O1)n1nc(-c2csc(CO)c2)c2c(N)ncnc21
• InChI: InChI=1S/C28H22FN5O3S/c1-15(34-28-24(27(30)31-14-32-28)25(33-34)17-10-19(11-35)38-13-17)26-23(16-5-4-6-18(29)9-16)21(12-36)20-7-2-3-8-22(20)37-26/h2-10,12-15,21,35H,11H2,1H3,(H2,30,31,32)
• InChIKey: CMORMUBOZAEDJW-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 116.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde?

The IUPAC name of 2-[1-[4-amino-3-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde (CID 174665805) is 2-[1-[4-amino-3-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde.

What is the SMILES notation for 2-[1-[4-amino-3-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde?

The canonical SMILES for 2-[1-[4-amino-3-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde is CC(C1=C(c2cccc(F)c2)C(C=O)c2ccccc2O1)n1nc(-c2csc(CO)c2)c2c(N)ncnc21.

What is the InChIKey of 2-[1-[4-amino-3-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde?

The InChIKey is CMORMUBOZAEDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O3S/c1-15(34-28-24(27(30)31-14-32-28)25(33-34)17-10-19(11-35)38-13-17)26-23(16-5-4-6-18(29)9-16)21(12-36)20-7-2-3-8-22(20)37-26/h2-10,12-15,21,35H,11H2,1H3,(H2,30,31,32).

What are the key properties of 2-[1-[4-amino-3-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde?

2-[1-[4-amino-3-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde has a molecular weight of 527.58 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-amino-3-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde is sourced from PubChem (CID 174665805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).