1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-5-chloropyrazol-1-yl]-2-methylpropan-2-ol

C23H24ClFN8O2 — CID 163291031

IUPAC1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-5-chloropyrazol-1-yl]-2-methylpropan-2-ol
SMILESCc1c(-c2cc3nc(Nc4cnn(CC(C)(C)O)c4Cl)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H24ClFN8O2/c1-11-13(7-28-21-19(11)27-4-5-35-21)12-6-15-14(18(26)17(12)25)8-29-22(31-15)32-16-9-30-33(20(16)24)10-23(2,3)34/h6-9,27,34H,4-5,10,26H2,1-3H3,(H,29,31,32)
InChIKeyYZWBJUFNMJCQDW-UHFFFAOYSA-N
MW498.95 g/mol
LogP3.89
Rot. Bonds5

About 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-5-chloropyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-5-chloropyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 163291031) has the molecular formula C23H24ClFN8O2 and a molecular weight of 498.95 g/mol. Its IUPAC name is 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-5-chloropyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-5-chloropyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID163291031
Molecular FormulaC23H24ClFN8O2
Molecular Weight498.95 g/mol
Exact Mass498.17
IUPAC Name1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-5-chloropyrazol-1-yl]-2-methylpropan-2-ol
SMILESCc1c(-c2cc3nc(Nc4cnn(CC(C)(C)O)c4Cl)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H24ClFN8O2/c1-11-13(7-28-21-19(11)27-4-5-35-21)12-6-15-14(18(26)17(12)25)8-29-22(31-15)32-16-9-30-33(20(16)24)10-23(2,3)34/h6-9,27,34H,4-5,10,26H2,1-3H3,(H,29,31,32)
InChIKeyYZWBJUFNMJCQDW-UHFFFAOYSA-N
XLogP3.89
TPSA136.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.95
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-5-chloropyrazol-1-yl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-5-chloropyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-5-chloropyrazol-1-yl]-2-methylpropan-2-ol (CID 163291031) is 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-5-chloropyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-5-chloropyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-5-chloropyrazol-1-yl]-2-methylpropan-2-ol is Cc1c(-c2cc3nc(Nc4cnn(CC(C)(C)O)c4Cl)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-5-chloropyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is YZWBJUFNMJCQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN8O2/c1-11-13(7-28-21-19(11)27-4-5-35-21)12-6-15-14(18(26)17(12)25)8-29-22(31-15)32-16-9-30-33(20(16)24)10-23(2,3)34/h6-9,27,34H,4-5,10,26H2,1-3H3,(H,29,31,32).
What are the key properties of 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-5-chloropyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-5-chloropyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 498.95 g/mol, XLogP of 3.89, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-5-chloropyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 163291031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).