N-[4-[7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide

C26H28N8O — CID 166517368

IUPACN-[4-[7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCN(C)CC4)cc3n2)cc1
InChIInChI=1S/C26H28N8O/c1-4-24(35)27-19-7-5-18(6-8-19)25-28-22-16-20(34-13-11-33(3)12-14-34)9-10-21(22)26(30-25)29-23-15-17(2)31-32-23/h4-10,15-16H,1,11-14H2,2-3H3,(H,27,35)(H2,28,29,30,31,32)
InChIKeyVXYSKFCQDLEGDW-UHFFFAOYSA-N
MW468.57 g/mol
LogP3.95
Rot. Bonds6

About N-[4-[7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide

N-[4-[7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide (PubChem CID 166517368) has the molecular formula C26H28N8O and a molecular weight of 468.57 g/mol. Its IUPAC name is N-[4-[7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide
PubChem CID166517368
Molecular FormulaC26H28N8O
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC NameN-[4-[7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCN(C)CC4)cc3n2)cc1
InChIInChI=1S/C26H28N8O/c1-4-24(35)27-19-7-5-18(6-8-19)25-28-22-16-20(34-13-11-33(3)12-14-34)9-10-21(22)26(30-25)29-23-15-17(2)31-32-23/h4-10,15-16H,1,11-14H2,2-3H3,(H,27,35)(H2,28,29,30,31,32)
InChIKeyVXYSKFCQDLEGDW-UHFFFAOYSA-N
XLogP3.95
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[7-(cyclopropylamino)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide
CID 175345518
N-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide
CID 122186141
7-chloro-2-(4-chlorophenyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 10155985
2-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 25125406
N-[4-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;molecular hydrogen
CID 145138813
6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine
CID 25128353
5-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 68954806
N-[3-[[3-chloro-6-[4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 155518852
N-[3-[7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-c]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 122474344
[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylquinazolin-7-yl]methanesulfinic acid
CID 66806225
N-methyl-2-(3-methylphenyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxamide
CID 10156128
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5-(prop-2-enoylamino)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 175258842

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide (CID 166517368) is N-[4-[7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCN(C)CC4)cc3n2)cc1.
What is the InChIKey of N-[4-[7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide?
The InChIKey is VXYSKFCQDLEGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O/c1-4-24(35)27-19-7-5-18(6-8-19)25-28-22-16-20(34-13-11-33(3)12-14-34)9-10-21(22)26(30-25)29-23-15-17(2)31-32-23/h4-10,15-16H,1,11-14H2,2-3H3,(H,27,35)(H2,28,29,30,31,32).
What are the key properties of N-[4-[7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide?
N-[4-[7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide has a molecular weight of 468.57 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 166517368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).