N-deuterio-N-[3-[[5,8-dideuterio-4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]-(trideuteriomethyl)amino]propyl]oxolane-2-carboxamide

C19H27N5O4 — CID 59662945

IUPACN-deuterio-N-[3-[[5,8-dideuterio-4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]-(trideuteriomethyl)amino]propyl]oxolane-2-carboxamide
SMILES[2H]c1c(OC)c(OC)c([2H])c2c(N([2H])[2H])nc(N(CCCN([2H])C(=O)C3CCCO3)C([2H])([2H])[2H])nc12
InChIInChI=1S/C19H27N5O4/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)/i1D3,10D,11D/hD3
InChIKeyWNMJYKCGWZFFKR-VXFUBAJWSA-N
MW397.50 g/mol
LogP1.35
Rot. Bonds10

About N-deuterio-N-[3-[[5,8-dideuterio-4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]-(trideuteriomethyl)amino]propyl]oxolane-2-carboxamide

N-deuterio-N-[3-[[5,8-dideuterio-4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]-(trideuteriomethyl)amino]propyl]oxolane-2-carboxamide (PubChem CID 59662945) has the molecular formula C19H27N5O4 and a molecular weight of 397.50 g/mol. Its IUPAC name is N-deuterio-N-[3-[[5,8-dideuterio-4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]-(trideuteriomethyl)amino]propyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-deuterio-N-[3-[[5,8-dideuterio-4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]-(trideuteriomethyl)amino]propyl]oxolane-2-carboxamide
PubChem CID59662945
Molecular FormulaC19H27N5O4
Molecular Weight397.50 g/mol
Exact Mass397.26
IUPAC NameN-deuterio-N-[3-[[5,8-dideuterio-4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]-(trideuteriomethyl)amino]propyl]oxolane-2-carboxamide
SMILES[2H]c1c(OC)c(OC)c([2H])c2c(N([2H])[2H])nc(N(CCCN([2H])C(=O)C3CCCO3)C([2H])([2H])[2H])nc12
InChIInChI=1S/C19H27N5O4/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)/i1D3,10D,11D/hD3
InChIKeyWNMJYKCGWZFFKR-VXFUBAJWSA-N
XLogP1.35
TPSA111.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-deuterio-N-[3-[[5,8-dideuterio-4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]-(trideuteriomethyl)amino]propyl]oxolane-2-carboxamide?
The IUPAC name of N-deuterio-N-[3-[[5,8-dideuterio-4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]-(trideuteriomethyl)amino]propyl]oxolane-2-carboxamide (CID 59662945) is N-deuterio-N-[3-[[5,8-dideuterio-4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]-(trideuteriomethyl)amino]propyl]oxolane-2-carboxamide.
What is the SMILES notation for N-deuterio-N-[3-[[5,8-dideuterio-4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]-(trideuteriomethyl)amino]propyl]oxolane-2-carboxamide?
The canonical SMILES for N-deuterio-N-[3-[[5,8-dideuterio-4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]-(trideuteriomethyl)amino]propyl]oxolane-2-carboxamide is [2H]c1c(OC)c(OC)c([2H])c2c(N([2H])[2H])nc(N(CCCN([2H])C(=O)C3CCCO3)C([2H])([2H])[2H])nc12.
What is the InChIKey of N-deuterio-N-[3-[[5,8-dideuterio-4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]-(trideuteriomethyl)amino]propyl]oxolane-2-carboxamide?
The InChIKey is WNMJYKCGWZFFKR-VXFUBAJWSA-N. The full InChI is InChI=1S/C19H27N5O4/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)/i1D3,10D,11D/hD3.
What are the key properties of N-deuterio-N-[3-[[5,8-dideuterio-4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]-(trideuteriomethyl)amino]propyl]oxolane-2-carboxamide?
N-deuterio-N-[3-[[5,8-dideuterio-4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]-(trideuteriomethyl)amino]propyl]oxolane-2-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 1.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-deuterio-N-[3-[[5,8-dideuterio-4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]-(trideuteriomethyl)amino]propyl]oxolane-2-carboxamide is sourced from PubChem (CID 59662945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).