N',N'-dimethyl-N-[8-methyl-7-morpholin-4-yl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine

C31H34F3N5O — CID 121402864

IUPACN',N'-dimethyl-N-[8-methyl-7-morpholin-4-yl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCc1c(N2CCOCC2)ccc2c(NCCCN(C)C)nc(-c3cc(-c4ccccc4)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C31H34F3N5O/c1-21-27(39-14-16-40-17-15-39)11-10-26-28(21)36-29(37-30(26)35-12-7-13-38(2)3)24-18-23(22-8-5-4-6-9-22)19-25(20-24)31(32,33)34/h4-6,8-11,18-20H,7,12-17H2,1-3H3,(H,35,36,37)
InChIKeyNYJZCEWDFCCFPN-UHFFFAOYSA-N
MW549.64 g/mol
LogP6.49
Rot. Bonds8

About N',N'-dimethyl-N-[8-methyl-7-morpholin-4-yl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine

N',N'-dimethyl-N-[8-methyl-7-morpholin-4-yl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 121402864) has the molecular formula C31H34F3N5O and a molecular weight of 549.64 g/mol. Its IUPAC name is N',N'-dimethyl-N-[8-methyl-7-morpholin-4-yl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[8-methyl-7-morpholin-4-yl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine
PubChem CID121402864
Molecular FormulaC31H34F3N5O
Molecular Weight549.64 g/mol
Exact Mass549.27
IUPAC NameN',N'-dimethyl-N-[8-methyl-7-morpholin-4-yl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCc1c(N2CCOCC2)ccc2c(NCCCN(C)C)nc(-c3cc(-c4ccccc4)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C31H34F3N5O/c1-21-27(39-14-16-40-17-15-39)11-10-26-28(21)36-29(37-30(26)35-12-7-13-38(2)3)24-18-23(22-8-5-4-6-9-22)19-25(20-24)31(32,33)34/h4-6,8-11,18-20H,7,12-17H2,1-3H3,(H,35,36,37)
InChIKeyNYJZCEWDFCCFPN-UHFFFAOYSA-N
XLogP6.49
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[8-methyl-7-morpholin-4-yl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[8-methyl-7-morpholin-4-yl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine (CID 121402864) is N',N'-dimethyl-N-[8-methyl-7-morpholin-4-yl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[8-methyl-7-morpholin-4-yl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[8-methyl-7-morpholin-4-yl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine is Cc1c(N2CCOCC2)ccc2c(NCCCN(C)C)nc(-c3cc(-c4ccccc4)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of N',N'-dimethyl-N-[8-methyl-7-morpholin-4-yl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is NYJZCEWDFCCFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O/c1-21-27(39-14-16-40-17-15-39)11-10-26-28(21)36-29(37-30(26)35-12-7-13-38(2)3)24-18-23(22-8-5-4-6-9-22)19-25(20-24)31(32,33)34/h4-6,8-11,18-20H,7,12-17H2,1-3H3,(H,35,36,37).
What are the key properties of N',N'-dimethyl-N-[8-methyl-7-morpholin-4-yl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine?
N',N'-dimethyl-N-[8-methyl-7-morpholin-4-yl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 549.64 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[8-methyl-7-morpholin-4-yl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 121402864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).