N-[4-(3-tert-butyl-2-formylpyrrol-1-yl)-2-(4-methylpiperazin-1-yl)quinazolin-7-yl]prop-2-enamide

C25H30N6O2 — CID 175728807

IUPACN-[4-(3-tert-butyl-2-formylpyrrol-1-yl)-2-(4-methylpiperazin-1-yl)quinazolin-7-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(-n3ccc(C(C)(C)C)c3C=O)nc(N3CCN(C)CC3)nc2c1
InChIInChI=1S/C25H30N6O2/c1-6-22(33)26-17-7-8-18-20(15-17)27-24(30-13-11-29(5)12-14-30)28-23(18)31-10-9-19(21(31)16-32)25(2,3)4/h6-10,15-16H,1,11-14H2,2-5H3,(H,26,33)
InChIKeyCFJYRKNBDOWJIB-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.41
Rot. Bonds5

About N-[4-(3-tert-butyl-2-formylpyrrol-1-yl)-2-(4-methylpiperazin-1-yl)quinazolin-7-yl]prop-2-enamide

N-[4-(3-tert-butyl-2-formylpyrrol-1-yl)-2-(4-methylpiperazin-1-yl)quinazolin-7-yl]prop-2-enamide (PubChem CID 175728807) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is N-[4-(3-tert-butyl-2-formylpyrrol-1-yl)-2-(4-methylpiperazin-1-yl)quinazolin-7-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-tert-butyl-2-formylpyrrol-1-yl)-2-(4-methylpiperazin-1-yl)quinazolin-7-yl]prop-2-enamide
PubChem CID175728807
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC NameN-[4-(3-tert-butyl-2-formylpyrrol-1-yl)-2-(4-methylpiperazin-1-yl)quinazolin-7-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(-n3ccc(C(C)(C)C)c3C=O)nc(N3CCN(C)CC3)nc2c1
InChIInChI=1S/C25H30N6O2/c1-6-22(33)26-17-7-8-18-20(15-17)27-24(30-13-11-29(5)12-14-30)28-23(18)31-10-9-19(21(31)16-32)25(2,3)4/h6-10,15-16H,1,11-14H2,2-5H3,(H,26,33)
InChIKeyCFJYRKNBDOWJIB-UHFFFAOYSA-N
XLogP3.41
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-pyrrolidin-1-ylquinazolin-7-yl]prop-2-enamide
CID 163288740
tert-butyl N-[(3R)-1-[7-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 163288712
2-aminopyrimidine-5-carbonitrile;N-(2-methyl-4-pyrrolidin-1-ylquinazolin-7-yl)prop-2-enamide
CID 155581926
N-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide
CID 122475566
N-[4-[7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide
CID 166517368
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
N-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475371
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118067178
N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 56645136
N-[3-[[3-chloro-6-[4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 155518852
N-[4-(azetidin-1-yl)-1-pyrrolidin-1-ylphthalazin-6-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 155582108
N-(3-fluoro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 139018785

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-tert-butyl-2-formylpyrrol-1-yl)-2-(4-methylpiperazin-1-yl)quinazolin-7-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-tert-butyl-2-formylpyrrol-1-yl)-2-(4-methylpiperazin-1-yl)quinazolin-7-yl]prop-2-enamide (CID 175728807) is N-[4-(3-tert-butyl-2-formylpyrrol-1-yl)-2-(4-methylpiperazin-1-yl)quinazolin-7-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-tert-butyl-2-formylpyrrol-1-yl)-2-(4-methylpiperazin-1-yl)quinazolin-7-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-tert-butyl-2-formylpyrrol-1-yl)-2-(4-methylpiperazin-1-yl)quinazolin-7-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(-n3ccc(C(C)(C)C)c3C=O)nc(N3CCN(C)CC3)nc2c1.
What is the InChIKey of N-[4-(3-tert-butyl-2-formylpyrrol-1-yl)-2-(4-methylpiperazin-1-yl)quinazolin-7-yl]prop-2-enamide?
The InChIKey is CFJYRKNBDOWJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-6-22(33)26-17-7-8-18-20(15-17)27-24(30-13-11-29(5)12-14-30)28-23(18)31-10-9-19(21(31)16-32)25(2,3)4/h6-10,15-16H,1,11-14H2,2-5H3,(H,26,33).
What are the key properties of N-[4-(3-tert-butyl-2-formylpyrrol-1-yl)-2-(4-methylpiperazin-1-yl)quinazolin-7-yl]prop-2-enamide?
N-[4-(3-tert-butyl-2-formylpyrrol-1-yl)-2-(4-methylpiperazin-1-yl)quinazolin-7-yl]prop-2-enamide has a molecular weight of 446.56 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-tert-butyl-2-formylpyrrol-1-yl)-2-(4-methylpiperazin-1-yl)quinazolin-7-yl]prop-2-enamide is sourced from PubChem (CID 175728807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).