1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(2-methoxy-6-propan-2-ylphenoxy)propan-1-one

C27H35N5O5 — CID 10577609

IUPAC1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(2-methoxy-6-propan-2-ylphenoxy)propan-1-one
SMILESCOc1cc2nc(N3CCN(C(=O)C(C)Oc4c(OC)cccc4C(C)C)CC3)nc(N)c2cc1OC
InChIInChI=1S/C27H35N5O5/c1-16(2)18-8-7-9-21(34-4)24(18)37-17(3)26(33)31-10-12-32(13-11-31)27-29-20-15-23(36-6)22(35-5)14-19(20)25(28)30-27/h7-9,14-17H,10-13H2,1-6H3,(H2,28,29,30)
InChIKeyXLJAXHKXAQXROY-UHFFFAOYSA-N
MW509.61 g/mol
LogP3.48
Rot. Bonds8

About 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(2-methoxy-6-propan-2-ylphenoxy)propan-1-one

1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(2-methoxy-6-propan-2-ylphenoxy)propan-1-one (PubChem CID 10577609) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(2-methoxy-6-propan-2-ylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(2-methoxy-6-propan-2-ylphenoxy)propan-1-one
PubChem CID10577609
Molecular FormulaC27H35N5O5
Molecular Weight509.61 g/mol
Exact Mass509.26
IUPAC Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(2-methoxy-6-propan-2-ylphenoxy)propan-1-one
SMILESCOc1cc2nc(N3CCN(C(=O)C(C)Oc4c(OC)cccc4C(C)C)CC3)nc(N)c2cc1OC
InChIInChI=1S/C27H35N5O5/c1-16(2)18-8-7-9-21(34-4)24(18)37-17(3)26(33)31-10-12-32(13-11-31)27-29-20-15-23(36-6)22(35-5)14-19(20)25(28)30-27/h7-9,14-17H,10-13H2,1-6H3,(H2,28,29,30)
InChIKeyXLJAXHKXAQXROY-UHFFFAOYSA-N
XLogP3.48
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(2-methoxy-6-propan-2-ylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(2-methoxy-6-propan-2-ylphenoxy)propan-1-one (CID 10577609) is 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(2-methoxy-6-propan-2-ylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(2-methoxy-6-propan-2-ylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(2-methoxy-6-propan-2-ylphenoxy)propan-1-one is COc1cc2nc(N3CCN(C(=O)C(C)Oc4c(OC)cccc4C(C)C)CC3)nc(N)c2cc1OC.
What is the InChIKey of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(2-methoxy-6-propan-2-ylphenoxy)propan-1-one?
The InChIKey is XLJAXHKXAQXROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-16(2)18-8-7-9-21(34-4)24(18)37-17(3)26(33)31-10-12-32(13-11-31)27-29-20-15-23(36-6)22(35-5)14-19(20)25(28)30-27/h7-9,14-17H,10-13H2,1-6H3,(H2,28,29,30).
What are the key properties of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(2-methoxy-6-propan-2-ylphenoxy)propan-1-one?
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(2-methoxy-6-propan-2-ylphenoxy)propan-1-one has a molecular weight of 509.61 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(2-methoxy-6-propan-2-ylphenoxy)propan-1-one is sourced from PubChem (CID 10577609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).