N-[(3S)-1-[4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]piperidin-3-yl]prop-2-enamide

C29H31N9O2 — CID 154936690

IUPACN-[(3S)-1-[4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCCN(c2ccc3ncnc(Nc4ccc(O/C(=C/c5nncn5C)N=C)c(C)c4)c3c2)C1
InChIInChI=1S/C29H31N9O2/c1-5-27(39)34-21-7-6-12-38(16-21)22-9-10-24-23(14-22)29(32-17-31-24)35-20-8-11-25(19(2)13-20)40-28(30-3)15-26-36-33-18-37(26)4/h5,8-11,13-15,17-18,21H,1,3,6-7,12,16H2,2,4H3,(H,34,39)(H,31,32,35)/b28-15+/t21-/m0/s1
InChIKeyXHLDSOIOVUACDS-MMOHFDRGSA-N
MW537.63 g/mol
LogP4.16
Rot. Bonds9

About N-[(3S)-1-[4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]piperidin-3-yl]prop-2-enamide

N-[(3S)-1-[4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]piperidin-3-yl]prop-2-enamide (PubChem CID 154936690) has the molecular formula C29H31N9O2 and a molecular weight of 537.63 g/mol. Its IUPAC name is N-[(3S)-1-[4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]piperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S)-1-[4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]piperidin-3-yl]prop-2-enamide
PubChem CID154936690
Molecular FormulaC29H31N9O2
Molecular Weight537.63 g/mol
Exact Mass537.26
IUPAC NameN-[(3S)-1-[4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCCN(c2ccc3ncnc(Nc4ccc(O/C(=C/c5nncn5C)N=C)c(C)c4)c3c2)C1
InChIInChI=1S/C29H31N9O2/c1-5-27(39)34-21-7-6-12-38(16-21)22-9-10-24-23(14-22)29(32-17-31-24)35-20-8-11-25(19(2)13-20)40-28(30-3)15-26-36-33-18-37(26)4/h5,8-11,13-15,17-18,21H,1,3,6-7,12,16H2,2,4H3,(H,34,39)(H,31,32,35)/b28-15+/t21-/m0/s1
InChIKeyXHLDSOIOVUACDS-MMOHFDRGSA-N
XLogP4.16
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.63
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(3S)-1-[4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]piperidin-3-yl]prop-2-enamide with MolForge

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Related Compounds

2-hydroxy-N-[4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]prop-2-enamide
CID 154936589
(E)-N-[7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide
CID 154936728
4-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]-6-N-(2-methyl-7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-yl)quinazoline-4,6-diamine
CID 138502982
6-[5-[(dimethylamino)methyl]furan-2-yl]-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]quinazolin-4-amine
CID 154936861
N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide
CID 154981126
1-[(3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 169133518
3-[4-[4-[3-methyl-4-[(3R)-oxan-3-yl]oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-enal
CID 174055982
N-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide
CID 69053722
N-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]prop-2-enamide
CID 88975129
N-(2,6-difluorophenyl)-4-[2-methyl-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]piperidine-1-carboxamide
CID 90988220
(E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 166890597
1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166544246

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]piperidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3S)-1-[4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]piperidin-3-yl]prop-2-enamide (CID 154936690) is N-[(3S)-1-[4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]piperidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S)-1-[4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]piperidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3S)-1-[4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]piperidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCCN(c2ccc3ncnc(Nc4ccc(O/C(=C/c5nncn5C)N=C)c(C)c4)c3c2)C1.
What is the InChIKey of N-[(3S)-1-[4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]piperidin-3-yl]prop-2-enamide?
The InChIKey is XHLDSOIOVUACDS-MMOHFDRGSA-N. The full InChI is InChI=1S/C29H31N9O2/c1-5-27(39)34-21-7-6-12-38(16-21)22-9-10-24-23(14-22)29(32-17-31-24)35-20-8-11-25(19(2)13-20)40-28(30-3)15-26-36-33-18-37(26)4/h5,8-11,13-15,17-18,21H,1,3,6-7,12,16H2,2,4H3,(H,34,39)(H,31,32,35)/b28-15+/t21-/m0/s1.
What are the key properties of N-[(3S)-1-[4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]piperidin-3-yl]prop-2-enamide?
N-[(3S)-1-[4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]piperidin-3-yl]prop-2-enamide has a molecular weight of 537.63 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]piperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 154936690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).