3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide

C27H33N5O2 — CID 55358562

IUPAC3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide
SMILESCCN1CCN(c2ccc(NC(=O)CCc3nc4ccccc4c(=O)n3C3CC3)c(C)c2)CC1
InChIInChI=1S/C27H33N5O2/c1-3-30-14-16-31(17-15-30)21-10-11-23(19(2)18-21)29-26(33)13-12-25-28-24-7-5-4-6-22(24)27(34)32(25)20-8-9-20/h4-7,10-11,18,20H,3,8-9,12-17H2,1-2H3,(H,29,33)
InChIKeyKAQCFYZOVYHCSZ-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.75
Rot. Bonds7

About 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide

3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide (PubChem CID 55358562) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide.

Molecular Properties

Compound Name3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide
PubChem CID55358562
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide
SMILESCCN1CCN(c2ccc(NC(=O)CCc3nc4ccccc4c(=O)n3C3CC3)c(C)c2)CC1
InChIInChI=1S/C27H33N5O2/c1-3-30-14-16-31(17-15-30)21-10-11-23(19(2)18-21)29-26(33)13-12-25-28-24-7-5-4-6-22(24)27(34)32(25)20-8-9-20/h4-7,10-11,18,20H,3,8-9,12-17H2,1-2H3,(H,29,33)
InChIKeyKAQCFYZOVYHCSZ-UHFFFAOYSA-N
XLogP3.75
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]propanamide
CID 55515218
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoic acid
CID 7131753
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 32761024
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-fluorophenyl)propanamide
CID 36565619
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009414
3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide
CID 31309012
2-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide
CID 55359984
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenylurea
CID 36824225
(2-methoxy-2-oxoethyl) 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 43050906
2-(4-benzylpiperazin-1-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide
CID 30863495
S-[4-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate
CID 56579902
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 55359950

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide?
The IUPAC name of 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide (CID 55358562) is 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide.
What is the SMILES notation for 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide?
The canonical SMILES for 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide is CCN1CCN(c2ccc(NC(=O)CCc3nc4ccccc4c(=O)n3C3CC3)c(C)c2)CC1.
What is the InChIKey of 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide?
The InChIKey is KAQCFYZOVYHCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-3-30-14-16-31(17-15-30)21-10-11-23(19(2)18-21)29-26(33)13-12-25-28-24-7-5-4-6-22(24)27(34)32(25)20-8-9-20/h4-7,10-11,18,20H,3,8-9,12-17H2,1-2H3,(H,29,33).
What are the key properties of 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide?
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide has a molecular weight of 459.59 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide is sourced from PubChem (CID 55358562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).