1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone

C23H27FN8O3 — CID 122502477

IUPAC1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)CO)CC4)cc(F)cc23)cn1
InChIInChI=1S/C23H27FN8O3/c24-17-9-15(13-30-1-3-31(4-2-30)19(34)14-33)20-18(10-17)21(16-11-26-22(25)27-12-16)29-23(28-20)32-5-7-35-8-6-32/h9-12,33H,1-8,13-14H2,(H2,25,26,27)
InChIKeyOXMOUAACTULSFN-UHFFFAOYSA-N
MW482.52 g/mol
LogP0.28
Rot. Bonds5

About 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone

1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 122502477) has the molecular formula C23H27FN8O3 and a molecular weight of 482.52 g/mol. Its IUPAC name is 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone
PubChem CID122502477
Molecular FormulaC23H27FN8O3
Molecular Weight482.52 g/mol
Exact Mass482.22
IUPAC Name1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)CO)CC4)cc(F)cc23)cn1
InChIInChI=1S/C23H27FN8O3/c24-17-9-15(13-30-1-3-31(4-2-30)19(34)14-33)20-18(10-17)21(16-11-26-22(25)27-12-16)29-23(28-20)32-5-7-35-8-6-32/h9-12,33H,1-8,13-14H2,(H2,25,26,27)
InChIKeyOXMOUAACTULSFN-UHFFFAOYSA-N
XLogP0.28
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone (CID 122502477) is 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone is Nc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)CO)CC4)cc(F)cc23)cn1.
What is the InChIKey of 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is OXMOUAACTULSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O3/c24-17-9-15(13-30-1-3-31(4-2-30)19(34)14-33)20-18(10-17)21(16-11-26-22(25)27-12-16)29-23(28-20)32-5-7-35-8-6-32/h9-12,33H,1-8,13-14H2,(H2,25,26,27).
What are the key properties of 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 482.52 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 122502477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).