methyl 5-cyclopropyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]quinazolin-8-yl]amino]pyridine-3-carboxylate

C24H22N4O2 — CID 144618920

IUPACmethyl 5-cyclopropyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]quinazolin-8-yl]amino]pyridine-3-carboxylate
SMILESC=C/C=C(\C=C)c1ncnc2c(Nc3ncc(C4CC4)cc3C(=O)OC)cccc12
InChIInChI=1S/C24H22N4O2/c1-4-7-15(5-2)21-18-8-6-9-20(22(18)27-14-26-21)28-23-19(24(29)30-3)12-17(13-25-23)16-10-11-16/h4-9,12-14,16H,1-2,10-11H2,3H3,(H,25,28)/b15-7+
InChIKeyMFWSJOFDFHTAJB-VIZOYTHASA-N
MW398.47 g/mol
LogP5.19
Rot. Bonds7

About methyl 5-cyclopropyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]quinazolin-8-yl]amino]pyridine-3-carboxylate

methyl 5-cyclopropyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]quinazolin-8-yl]amino]pyridine-3-carboxylate (PubChem CID 144618920) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]quinazolin-8-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]quinazolin-8-yl]amino]pyridine-3-carboxylate
PubChem CID144618920
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Namemethyl 5-cyclopropyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]quinazolin-8-yl]amino]pyridine-3-carboxylate
SMILESC=C/C=C(\C=C)c1ncnc2c(Nc3ncc(C4CC4)cc3C(=O)OC)cccc12
InChIInChI=1S/C24H22N4O2/c1-4-7-15(5-2)21-18-8-6-9-20(22(18)27-14-26-21)28-23-19(24(29)30-3)12-17(13-25-23)16-10-11-16/h4-9,12-14,16H,1-2,10-11H2,3H3,(H,25,28)/b15-7+
InChIKeyMFWSJOFDFHTAJB-VIZOYTHASA-N
XLogP5.19
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-cyclopropyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]quinazolin-8-yl]amino]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate
CID 163462967
methyl 5-cyclopropyl-2-(7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-4-ylamino)pyridine-3-carboxylate
CID 142726477
5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-7-phenylindole-1-carboxylic acid
CID 151546602
tert-butyl 2-[[1-(cyclopentylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate
CID 90153032
methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)amino]pyridine-3-carboxylate
CID 90152741
tert-butyl 5-cyclopropyl-2-[[1-(oxolan-3-ylmethyl)indol-4-yl]amino]pyridine-3-carboxylate
CID 90153083
methyl 5-[4-(2-methoxycarbonylpyrimidin-5-yl)cyclohexyl]pyrimidine-2-carboxylate
CID 170080455
5-cyclopropyl-2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid
CID 24988290
methyl 2-[(1-benzyl-5H-cyclohepta[b]pyrrol-4-yl)amino]-5-cyclopropylpyridine-3-carboxylate
CID 138501224
methyl 2-[(1-benzyl-3-methyl-2,3-dihydroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate
CID 144618962
methyl 5-fluoro-2-(3-fluoroanilino)pyridine-3-carboxylate
CID 90092866
methyl 5-cyclopropyl-2-[[2-(2,3-difluorophenyl)pyrimidin-5-yl]amino]benzoate
CID 56967049

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]quinazolin-8-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyclopropyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]quinazolin-8-yl]amino]pyridine-3-carboxylate (CID 144618920) is methyl 5-cyclopropyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]quinazolin-8-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyclopropyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]quinazolin-8-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyclopropyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]quinazolin-8-yl]amino]pyridine-3-carboxylate is C=C/C=C(\C=C)c1ncnc2c(Nc3ncc(C4CC4)cc3C(=O)OC)cccc12.
What is the InChIKey of methyl 5-cyclopropyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]quinazolin-8-yl]amino]pyridine-3-carboxylate?
The InChIKey is MFWSJOFDFHTAJB-VIZOYTHASA-N. The full InChI is InChI=1S/C24H22N4O2/c1-4-7-15(5-2)21-18-8-6-9-20(22(18)27-14-26-21)28-23-19(24(29)30-3)12-17(13-25-23)16-10-11-16/h4-9,12-14,16H,1-2,10-11H2,3H3,(H,25,28)/b15-7+.
What are the key properties of methyl 5-cyclopropyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]quinazolin-8-yl]amino]pyridine-3-carboxylate?
methyl 5-cyclopropyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]quinazolin-8-yl]amino]pyridine-3-carboxylate has a molecular weight of 398.47 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]quinazolin-8-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 144618920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).