N-[3-[[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide;hydrochloride

C19H28ClN5O4 — CID 76973780

IUPACN-[3-[[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.[2H]C([2H])([2H])Oc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC([2H])([2H])[2H]
InChIInChI=1S/C19H27N5O4.ClH/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19;/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23);1H/i2D3,3D3;
InChIKeyYTNKWDJILNVLGX-HVTBMTIBSA-N
MW431.95 g/mol
LogP1.77
Rot. Bonds10

About N-[3-[[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide;hydrochloride

N-[3-[[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 76973780) has the molecular formula C19H28ClN5O4 and a molecular weight of 431.95 g/mol. Its IUPAC name is N-[3-[[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide;hydrochloride
PubChem CID76973780
Molecular FormulaC19H28ClN5O4
Molecular Weight431.95 g/mol
Exact Mass431.22
IUPAC NameN-[3-[[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.[2H]C([2H])([2H])Oc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC([2H])([2H])[2H]
InChIInChI=1S/C19H27N5O4.ClH/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19;/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23);1H/i2D3,3D3;
InChIKeyYTNKWDJILNVLGX-HVTBMTIBSA-N
XLogP1.77
TPSA111.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide;2-N-(3-aminopropyl)-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine;1-(oxolan-2-yl)ethanone;vanadium;hydroiodide
CID 160782780
N-[3-[[6,7-dimethoxy-4-(propanoylamino)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide
CID 25126366
N,2-dideuterio-N-[3-[[4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide
CID 25235655
N-deuterio-N-[3-[[5,8-dideuterio-4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]-(trideuteriomethyl)amino]propyl]oxolane-2-carboxamide
CID 59662910
N-[4-amino-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)pentyl]oxolane-2-carboxamide
CID 71064146
N-deuterio-N-[3-[[5,8-dideuterio-4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide
CID 59662759
N-deuterio-N-[3-[[5,8-dideuterio-4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]-(trideuteriomethyl)amino]propyl]oxolane-2-carboxamide
CID 59662945
N-[3-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-(methylamino)propyl]oxolane-2-carboxamide;hydrochloride
CID 69370941
N-[3-[(4-amino-5,8-dideuterio-6,7-dimethoxyquinazolin-2-yl)-(trideuteriomethyl)amino]-1,1,2,2,3,3-hexadeuteriopropyl]oxolane-2-carboxamide
CID 59662812
N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 12919466
N-[3-[(4-amino-6,7-dimethylquinazolin-2-yl)-methylamino]propyl]pyrrolidine-2-carboxamide
CID 143494263
N-[3-[(4-amino-6,7-dimethoxy-1,4-dihydroquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide;hydrochloride
CID 42609624

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-[[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide;hydrochloride (CID 76973780) is N-[3-[[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide;hydrochloride is Cl.[2H]C([2H])([2H])Oc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC([2H])([2H])[2H].
What is the InChIKey of N-[3-[[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is YTNKWDJILNVLGX-HVTBMTIBSA-N. The full InChI is InChI=1S/C19H27N5O4.ClH/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19;/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23);1H/i2D3,3D3;.
What are the key properties of N-[3-[[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide;hydrochloride?
N-[3-[[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 431.95 g/mol, XLogP of 1.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 76973780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).