6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine

C48H47BrN12O2 — CID 158759720

IUPAC6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine
SMILESC#Cc1ccc2nc(Nc3cc(OC4CCN(C)C4)cc(-c4cnn(C)c4)c3)ncc2c1.CN1CCC(Oc2cc(Nc3ncc4cc(Br)ccc4n3)cc(-c3cnn(C)c3)c2)C1
InChIInChI=1S/C25H24N6O.C23H23BrN6O/c1-4-17-5-6-24-19(9-17)13-26-25(29-24)28-21-10-18(20-14-27-31(3)15-20)11-23(12-21)32-22-7-8-30(2)16-22;1-29-6-5-20(14-29)31-21-9-15(17-12-26-30(2)13-17)8-19(10-21)27-23-25-11-16-7-18(24)3-4-22(16)28-23/h1,5-6,9-15,22H,7-8,16H2,2-3H3,(H,26,28,29);3-4,7-13,20H,5-6,14H2,1-2H3,(H,25,27,28)
InChIKeyIOMXKZAVRMJQTK-UHFFFAOYSA-N
MW903.89 g/mol
LogP8.46
Rot. Bonds10

About 6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine

6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine (PubChem CID 158759720) has the molecular formula C48H47BrN12O2 and a molecular weight of 903.89 g/mol. Its IUPAC name is 6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine
PubChem CID158759720
Molecular FormulaC48H47BrN12O2
Molecular Weight903.89 g/mol
Exact Mass902.31
IUPAC Name6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine
SMILESC#Cc1ccc2nc(Nc3cc(OC4CCN(C)C4)cc(-c4cnn(C)c4)c3)ncc2c1.CN1CCC(Oc2cc(Nc3ncc4cc(Br)ccc4n3)cc(-c3cnn(C)c3)c2)C1
InChIInChI=1S/C25H24N6O.C23H23BrN6O/c1-4-17-5-6-24-19(9-17)13-26-25(29-24)28-21-10-18(20-14-27-31(3)15-20)11-23(12-21)32-22-7-8-30(2)16-22;1-29-6-5-20(14-29)31-21-9-15(17-12-26-30(2)13-17)8-19(10-21)27-23-25-11-16-7-18(24)3-4-22(16)28-23/h1,5-6,9-15,22H,7-8,16H2,2-3H3,(H,26,28,29);3-4,7-13,20H,5-6,14H2,1-2H3,(H,25,27,28)
InChIKeyIOMXKZAVRMJQTK-UHFFFAOYSA-N
XLogP8.46
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.89
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine?
The IUPAC name of 6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine (CID 158759720) is 6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine.
What is the SMILES notation for 6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine?
The canonical SMILES for 6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine is C#Cc1ccc2nc(Nc3cc(OC4CCN(C)C4)cc(-c4cnn(C)c4)c3)ncc2c1.CN1CCC(Oc2cc(Nc3ncc4cc(Br)ccc4n3)cc(-c3cnn(C)c3)c2)C1.
What is the InChIKey of 6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine?
The InChIKey is IOMXKZAVRMJQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O.C23H23BrN6O/c1-4-17-5-6-24-19(9-17)13-26-25(29-24)28-21-10-18(20-14-27-31(3)15-20)11-23(12-21)32-22-7-8-30(2)16-22;1-29-6-5-20(14-29)31-21-9-15(17-12-26-30(2)13-17)8-19(10-21)27-23-25-11-16-7-18(24)3-4-22(16)28-23/h1,5-6,9-15,22H,7-8,16H2,2-3H3,(H,26,28,29);3-4,7-13,20H,5-6,14H2,1-2H3,(H,25,27,28).
What are the key properties of 6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine?
6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine has a molecular weight of 903.89 g/mol, XLogP of 8.46, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]quinazolin-2-amine is sourced from PubChem (CID 158759720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).