N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;3-(quinolin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide

C44H39F3N6O6S — CID 42601448

IUPACN-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;3-(quinolin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12
InChIInChI=1S/C22H16F3N3O2S.C22H23N3O4/c23-22(24,25)30-16-7-5-15(6-8-16)28-21(29)20-19(10-12-31-20)27-13-14-9-11-26-18-4-2-1-3-17(14)18;1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1-12,27H,13H2,(H,28,29);1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
InChIKeyLPVZBWVSICQOCA-UHFFFAOYSA-N
MW836.89 g/mol
LogP9.46
Rot. Bonds16

About N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;3-(quinolin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide

N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;3-(quinolin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide (PubChem CID 42601448) has the molecular formula C44H39F3N6O6S and a molecular weight of 836.89 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;3-(quinolin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;3-(quinolin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
PubChem CID42601448
Molecular FormulaC44H39F3N6O6S
Molecular Weight836.89 g/mol
Exact Mass836.26
IUPAC NameN-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;3-(quinolin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12
InChIInChI=1S/C22H16F3N3O2S.C22H23N3O4/c23-22(24,25)30-16-7-5-15(6-8-16)28-21(29)20-19(10-12-31-20)27-13-14-9-11-26-18-4-2-1-3-17(14)18;1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1-12,27H,13H2,(H,28,29);1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
InChIKeyLPVZBWVSICQOCA-UHFFFAOYSA-N
XLogP9.46
TPSA137.98 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.89
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;3-(quinolin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;3-(quinolin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide (CID 42601448) is N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;3-(quinolin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;3-(quinolin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;3-(quinolin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12.
What is the InChIKey of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;3-(quinolin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The InChIKey is LPVZBWVSICQOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S.C22H23N3O4/c23-22(24,25)30-16-7-5-15(6-8-16)28-21(29)20-19(10-12-31-20)27-13-14-9-11-26-18-4-2-1-3-17(14)18;1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1-12,27H,13H2,(H,28,29);1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25).
What are the key properties of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;3-(quinolin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;3-(quinolin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide has a molecular weight of 836.89 g/mol, XLogP of 9.46, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;3-(quinolin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 42601448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).