3-[6-chloro-7-(2-cyclopropyl-6-fluorophenyl)-8-fluoro-4-piperazin-1-ylquinazolin-2-yl]oxy-N'-ethenyl-N-methylidenepropanimidamide

C27H27ClF2N6O — CID 145378208

IUPAC3-[6-chloro-7-(2-cyclopropyl-6-fluorophenyl)-8-fluoro-4-piperazin-1-ylquinazolin-2-yl]oxy-N'-ethenyl-N-methylidenepropanimidamide
SMILESC=C/N=C(/CCOc1nc(N2CCNCC2)c2cc(Cl)c(-c3c(F)cccc3C3CC3)c(F)c2n1)N=C
InChIInChI=1S/C27H27ClF2N6O/c1-3-33-21(31-2)9-14-37-27-34-25-18(26(35-27)36-12-10-32-11-13-36)15-19(28)23(24(25)30)22-17(16-7-8-16)5-4-6-20(22)29/h3-6,15-16,32H,1-2,7-14H2/b33-21-
InChIKeyRLZIIAJPIZECSW-HWIUFGAZSA-N
MW525.00 g/mol
LogP5.53
Rot. Bonds8

About 3-[6-chloro-7-(2-cyclopropyl-6-fluorophenyl)-8-fluoro-4-piperazin-1-ylquinazolin-2-yl]oxy-N'-ethenyl-N-methylidenepropanimidamide

3-[6-chloro-7-(2-cyclopropyl-6-fluorophenyl)-8-fluoro-4-piperazin-1-ylquinazolin-2-yl]oxy-N'-ethenyl-N-methylidenepropanimidamide (PubChem CID 145378208) has the molecular formula C27H27ClF2N6O and a molecular weight of 525.00 g/mol. Its IUPAC name is 3-[6-chloro-7-(2-cyclopropyl-6-fluorophenyl)-8-fluoro-4-piperazin-1-ylquinazolin-2-yl]oxy-N'-ethenyl-N-methylidenepropanimidamide.

Molecular Properties

Compound Name3-[6-chloro-7-(2-cyclopropyl-6-fluorophenyl)-8-fluoro-4-piperazin-1-ylquinazolin-2-yl]oxy-N'-ethenyl-N-methylidenepropanimidamide
PubChem CID145378208
Molecular FormulaC27H27ClF2N6O
Molecular Weight525.00 g/mol
Exact Mass524.19
IUPAC Name3-[6-chloro-7-(2-cyclopropyl-6-fluorophenyl)-8-fluoro-4-piperazin-1-ylquinazolin-2-yl]oxy-N'-ethenyl-N-methylidenepropanimidamide
SMILESC=C/N=C(/CCOc1nc(N2CCNCC2)c2cc(Cl)c(-c3c(F)cccc3C3CC3)c(F)c2n1)N=C
InChIInChI=1S/C27H27ClF2N6O/c1-3-33-21(31-2)9-14-37-27-34-25-18(26(35-27)36-12-10-32-11-13-36)15-19(28)23(24(25)30)22-17(16-7-8-16)5-4-6-20(22)29/h3-6,15-16,32H,1-2,7-14H2/b33-21-
InChIKeyRLZIIAJPIZECSW-HWIUFGAZSA-N
XLogP5.53
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.00
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 25178342
6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 25179122
N''-{6-chloro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}-N,N-diethylethane-1,2-diamine
CID 121453082
N''-{6-chloro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}-N,N-dimethylethane-1,2-diamine
CID 121453145
6-chloro-N-{5-[2-(morpholin-4-yl)ethyl]-1,3,5-triazinan-2-ylidene}-4-phenylquinazolin-2-amine
CID 663484
US11236068, Example 8
CID 146624818
US11236068, Example 31
CID 146624993
US11236068, Example 27
CID 146625088
US11236068, Example 49
CID 146625115
US11236068, Example 34
CID 146625248
6-chloro-2-cyclohexyl-7-[3-(dimethylamino)propyl]-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 155548665
2-N-(4-chlorophenyl)-4-N-(2-morpholin-4-ylethyl)quinazoline-2,4-diamine
CID 164613491

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-7-(2-cyclopropyl-6-fluorophenyl)-8-fluoro-4-piperazin-1-ylquinazolin-2-yl]oxy-N'-ethenyl-N-methylidenepropanimidamide?
The IUPAC name of 3-[6-chloro-7-(2-cyclopropyl-6-fluorophenyl)-8-fluoro-4-piperazin-1-ylquinazolin-2-yl]oxy-N'-ethenyl-N-methylidenepropanimidamide (CID 145378208) is 3-[6-chloro-7-(2-cyclopropyl-6-fluorophenyl)-8-fluoro-4-piperazin-1-ylquinazolin-2-yl]oxy-N'-ethenyl-N-methylidenepropanimidamide.
What is the SMILES notation for 3-[6-chloro-7-(2-cyclopropyl-6-fluorophenyl)-8-fluoro-4-piperazin-1-ylquinazolin-2-yl]oxy-N'-ethenyl-N-methylidenepropanimidamide?
The canonical SMILES for 3-[6-chloro-7-(2-cyclopropyl-6-fluorophenyl)-8-fluoro-4-piperazin-1-ylquinazolin-2-yl]oxy-N'-ethenyl-N-methylidenepropanimidamide is C=C/N=C(/CCOc1nc(N2CCNCC2)c2cc(Cl)c(-c3c(F)cccc3C3CC3)c(F)c2n1)N=C.
What is the InChIKey of 3-[6-chloro-7-(2-cyclopropyl-6-fluorophenyl)-8-fluoro-4-piperazin-1-ylquinazolin-2-yl]oxy-N'-ethenyl-N-methylidenepropanimidamide?
The InChIKey is RLZIIAJPIZECSW-HWIUFGAZSA-N. The full InChI is InChI=1S/C27H27ClF2N6O/c1-3-33-21(31-2)9-14-37-27-34-25-18(26(35-27)36-12-10-32-11-13-36)15-19(28)23(24(25)30)22-17(16-7-8-16)5-4-6-20(22)29/h3-6,15-16,32H,1-2,7-14H2/b33-21-.
What are the key properties of 3-[6-chloro-7-(2-cyclopropyl-6-fluorophenyl)-8-fluoro-4-piperazin-1-ylquinazolin-2-yl]oxy-N'-ethenyl-N-methylidenepropanimidamide?
3-[6-chloro-7-(2-cyclopropyl-6-fluorophenyl)-8-fluoro-4-piperazin-1-ylquinazolin-2-yl]oxy-N'-ethenyl-N-methylidenepropanimidamide has a molecular weight of 525.00 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-7-(2-cyclopropyl-6-fluorophenyl)-8-fluoro-4-piperazin-1-ylquinazolin-2-yl]oxy-N'-ethenyl-N-methylidenepropanimidamide is sourced from PubChem (CID 145378208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).