tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazine-1-carboxylate

C26H33FN8O3 — CID 122502475

IUPACtert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(F)cc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C26H33FN8O3/c1-26(2,3)38-25(36)35-6-4-33(5-7-35)16-17-12-19(27)13-20-21(17)31-24(34-8-10-37-11-9-34)32-22(20)18-14-29-23(28)30-15-18/h12-15H,4-11,16H2,1-3H3,(H2,28,29,30)
InChIKeyRSBQQTNTAXOPTB-UHFFFAOYSA-N
MW524.60 g/mol
LogP2.70
Rot. Bonds4

About tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazine-1-carboxylate (PubChem CID 122502475) has the molecular formula C26H33FN8O3 and a molecular weight of 524.60 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazine-1-carboxylate
PubChem CID122502475
Molecular FormulaC26H33FN8O3
Molecular Weight524.60 g/mol
Exact Mass524.27
IUPAC Nametert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(F)cc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C26H33FN8O3/c1-26(2,3)38-25(36)35-6-4-33(5-7-35)16-17-12-19(27)13-20-21(17)31-24(34-8-10-37-11-9-34)32-22(20)18-14-29-23(28)30-15-18/h12-15H,4-11,16H2,1-3H3,(H2,28,29,30)
InChIKeyRSBQQTNTAXOPTB-UHFFFAOYSA-N
XLogP2.70
TPSA122.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazine-1-carboxylate (CID 122502475) is tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc(F)cc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc23)CC1.
What is the InChIKey of tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazine-1-carboxylate?
The InChIKey is RSBQQTNTAXOPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN8O3/c1-26(2,3)38-25(36)35-6-4-33(5-7-35)16-17-12-19(27)13-20-21(17)31-24(34-8-10-37-11-9-34)32-22(20)18-14-29-23(28)30-15-18/h12-15H,4-11,16H2,1-3H3,(H2,28,29,30).
What are the key properties of tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazine-1-carboxylate has a molecular weight of 524.60 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122502475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).